ORCID Profile
0000-0002-8595-5900
Current Organisations
Harvard University
,
East Carolina University
,
National Science Foundation
,
University of Pennsylvania
,
Boston University
,
University of Illinois Urbana-Champaign
,
University of Technology Sydney
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Research Topics
In Research Link Australia (RLA), "Research Topics" refer to ANZSRC FOR and SEO codes. These topics are either sourced from ANZSRC FOR and SEO codes listed in researchers' related grants or generated by a large language model (LLM) based on their publications.
Top 5 Research Topics
ANZSRC Field of Research (FoR)
Genomics | Condensed Matter Physics—Electronic And Magnetic Properties; | Theoretical and Computational Chemistry | Turbulent Flows | Colloid And Surface Chemistry | Condensed Matter Physics | Quantum Chemistry | Nanochemistry and Supramolecular Chemistry | Genetics | Interdisciplinary Engineering | Condensed Matter Physics—Structural Properties | Quantum Chemistry | Condensed Matter Modelling and Density Functional Theory | Photonics and Electro-Optical Engineering (excl. Communications) | Nanotechnology | Physical Chemistry of Materials | Biochemistry And Cell Biology Not Elsewhere Classified | Fluidization And Fluid Mechanics | Optical Physics Not Elsewhere Classified | Climate Change Processes | Physical Chemistry Not Elsewhere Classified | Nanotechnology | Materials Engineering | Infectious Agents | Theoretical Physics | Mechanical Engineering | Composite and Hybrid Materials | Optics And Opto-Electronic Physics | Cosmology and Extragalactic Astronomy | Macromolecular and Materials Chemistry | Physical Chemistry (Incl. Structural) | Infectious Diseases | Nanophotonics | Nanotechnology not elsewhere classified | Nanoscale Characterisation | Nanomaterials | Clinical Sciences | Theoretical And Computational Chemistry Not Elsewhere Classified | Theoretical and Computational Chemistry not elsewhere classified | Materials Engineering Not Elsewhere Classified | Surfaces and Structural Properties of Condensed Matter | Bioinformatics |
ANZSRC Socio-Economic Objective (SEO)
Expanding Knowledge in the Physical Sciences | Chemical sciences | Physical sciences | Expanding Knowledge in the Chemical Sciences | Earth sciences | Education and Training not elsewhere classified | Information and Communication Services not elsewhere classified | Expanding Knowledge in the Information and Computing Sciences | Manufactured products not elsewhere classified | Computer hardware and electronic equipment not elsewhere classified | Infectious diseases | Endocrine organs and diseases (incl. diabetes) | Integrated circuits and devices | Expanding Knowledge in the Medical and Health Sciences | Expanding Knowledge in Technology | Computer software and services not elsewhere classified | Polymeric materials (e.g. paints) | Expanding Knowledge in Engineering | Expanding Knowledge in the Biological Sciences | Other
Related Links
Publications
Controlled assembly of 1,4-phenylenedimethanethiol molecular nanostructures
Publisher: American Chemical Society (ACS)
Date: 07-04-2006
DOI: 10.1021/CM052647U
Density functionals with asymptotic-potential corrections are required for the simulation of spectroscopic properties of materials
Publisher: Royal Society of Chemistry (RSC)
Date: 2022
DOI: 10.1039/D1SC03738B
Abstract: Spectroscopic transitions in materials that involve charge transfer require asymptotically corrected density functionals. As most transitions do have some charge transfer character, use of such methods are generally warranted.
Structure, stability and water adsorption on ultra-thin TiO2 supported on TiN.
Publisher: Royal Society of Chemistry (RSC)
Date: 2019
DOI: 10.1039/C9CP04506F
Abstract: Water adsorbs dissociatively on O-defective ultra-thin TiO 1.75 supported on TiN. The Ti 3+ states reduce the energy gap compared to TiO 2 .
Electrocatalytic Activity of a 2D Phosphorene‐Based Heteroelectrocatalyst for Photoelectrochemical Cells
Publisher: Wiley
Date: 08-02-2018
Abstract: Research into efficient synthesis, fundamental properties, and potential applications of phosphorene is currently the subject of intense investigation. Herein, solution-processed phosphorene or few-layer black phosphorus (FL-BP) sheets are prepared using a microwave exfoliation method and used in photoelectrochemical cells. Based on experimental and theoretical (DFT) studies, the FL-BP sheets are found to act as catalytically active sites and show excellent electrocatalytic activity for triiodide reduction in dye-sensitized solar cells. Importantly, the device fabricated based on the newly designed cobalt sulfide (CoS
Growth Kinetics and Modeling of ZnO Nanoparticles
Publisher: American Chemical Society (ACS)
Date: 05-2005
DOI: 10.1021/ED082P775
Robust Solid-State Quantum System Operating at 800 K
Publisher: American Chemical Society (ACS)
Date: 08-03-2017
Localized Probing of Gas Molecule Adsorption Energies and Desorption Attempt Frequencies
Publisher: American Chemical Society (ACS)
Date: 02-07-2015
Role of knock-on in electron beam induced etching of diamond
Publisher: Elsevier BV
Date: 08-2020
Dense sampling of bird diversity increases power of comparative genomics
Publisher: Springer Science and Business Media LLC
Date: 11-11-2020
Ab Initio Investigation of Water Adsorption and Hydrogen Evolution on Co 9 S 8 and Co 3 S 4 Low-Index Surfaces
Publisher: American Chemical Society (ACS)
Date: 28-09-2018
Chemical Analysis Of The Superatom Model For Sulfur-Stabilized Gold Nanoparticles
Publisher: American Chemical Society (ACS)
Date: 02-06-2010
DOI: 10.1021/JA101083V
Abstract: The superatom model for nanoparticle structure is shown to be inadequate for the prediction of the thermodynamic stability of gold nanoparticles. The observed large HOMO-LUMO gaps for stable nanoparticles predicted by this model are, for sulfur-stabilized gold nanoparticles, attributed to covalent interactions of the metal with thiyl adsorbate radicals rather than ionic interactions with thiolate adsorbate ions, as is commonly presumed. In particular, gold adatoms in the stabilizing layer are shown to be of Au(0) nature, subtle but significantly different from the atoms of the gold core owing to the variations in the proportion of gold-gold and gold-sulfur links that form. These interactions explain the success of the superatom model in describing the electronic structure of both known and informatory nanoparticle compositions. Nanoparticle reaction energies are, however, found not to correlate with the completion of superatom shells. Instead, local structural effects are found to dominate the chemistry and in particular the significantly different chemical properties of gold nanoparticle and bulk surfaces. These conclusions are drawn from density-functional-theory calculations for the Au(102)(p-mercaptobenzoic acid)(44) nanoparticle based on the X-ray structure (Jadzinsky, P. D. et al. Science 2007, 318, 430), as well calculations for the related Au(102)(S(*)-CH(3))(44) nanoparticle, for the inner gold-cluster cores, for partially and overly reacted cores, and for Au(111) surface adsorbates.
Prediction of increased tunneling current by bond length stretch in molecular break junctions
Publisher: Elsevier BV
Date: 10-2006
Convergence of Defect Energetics Calculations
Publisher: American Chemical Society (ACS)
Date: 18-08-2020
Efficient Prediction of Structural and Electronic Properties of Hybrid 2D Materials Using Complementary DFT and Machine Learning Approaches
Publisher: Wiley
Date: 31-10-2018
Deterministic Nanopatterning of Diamond Using Electron Beams
Publisher: American Chemical Society (ACS)
Date: 24-01-2018
Abstract: Diamond is an ideal material for a broad range of current and emerging applications in tribology, quantum photonics, high-power electronics, and sensing. However, top-down processing is very challenging due to its extreme chemical and physical properties. Gas-mediated electron beam-induced etching (EBIE) has recently emerged as a minimally invasive, facile means to dry etch and pattern diamond at the nanoscale using oxidizing precursor gases such as O
Time-resolved study of beryllium surface reactions using electron momentum spectroscopy of the core-level
Publisher: Elsevier BV
Date: 12-2001
Exploring The Performance Of Molecular Rectifiers Limitations And Factors Affecting Molecular Rectification
Publisher: American Chemical Society (ACS)
Date: 25-09-2007
DOI: 10.1021/NL0714435
Abstract: There has been significant work investigating the use of molecules as nanoscale rectifiers in so-called "molecular electronics". However, less attention has been paid to optimizing the design parameters of molecular rectifiers or to their inherent limitations. Here we use a barrier tunneling model to examine the degree of rectification that can be achieved and to provide insight for the design and development of molecules with optimum rectification responses.
Determination of the elastic properties of graphene by indentation and the validity of classical models of indentation
Publisher: IOP Publishing
Date: 29-11-2013
DOI: 10.1088/0953-8984/26/1/015307
Abstract: Ab initio and empirical force field methods are used to simulate the loading of a large graphene membrane under an indenter analogous to an atomic force microscope tip. From these calculations we attempt to resolve ambiguities around determination of the elastic constants of graphene from such indentation experiments. We investigate the effect of the formation of wrinkles and more importantly the applicability of modelling the membrane as a continuous elastic sheet. By comparing empirical potential and large scale density functional theory calculations we have also assessed the performance of classical potentials in describing bending in this system. We find that the in-plane Young's modulus deduced from the indentation simulations using the classical expression for a cl ed elastic membrane under a central point load is not consistent with that calculated directly from the in-plane stress-strain curve.
A bright future for engineering piezoelectric 2D crystals
Publisher: Royal Society of Chemistry (RSC)
Date: 2022
DOI: 10.1039/D1CS00844G
Abstract: We explore piezoelectricity in 2D crystals, envisioning assessment, prediction, and engineering 2D piezoelectricity via chemical, computational, and physical approaches.
THE APPLICATION OF GOLD SURFACES AND PARTICLES IN NANOTECHNOLOGY
Publisher: World Scientific Pub Co Pte Lt
Date: 04-2006
DOI: 10.1142/S0218625X06008232
Abstract: Gold is widely used in nanotechnology, for ex le as a substrate in forming self-assembled monolayers or as nanoparticles for their unique optical and chemical properties. In this paper we give an overview of the properties of gold relevant to its potential application in molecular-scale devices and present some of our recent computational predictions. Density functional calculations of molecular adsorption onto gold surfaces were used to investigate the effect of surface symmetry and identify new linking schemes for self-assembled monolayers. Adsorption energies of methylthiolate (SCH 3 ) onto the (111), (100) and (110) surfaces of gold are predicted to be 39.3, 48.4 and 51.1 kcal/mol respectively and demonstrate that selective functionalization of the surfaces is possible. Phosphine molecules with at least two hydrogen atoms substituted for methyl groups are predicted to form Au – P surface bonds with energies of about 13–20 kcal/mol.
Robust Multicolor Single Photon Emission from Point Defects in Hexagonal Boron Nitride
Publisher: American Chemical Society (ACS)
Date: 18-07-2016
Abstract: Hexagonal boron nitride (hBN) is an emerging two-dimensional material for quantum photonics owing to its large bandgap and hyperbolic properties. Here we report two approaches for engineering quantum emitters in hBN multilayers using either electron beam irradiation or annealing and characterize their photophysical properties. The defects exhibit a broad range of multicolor room-temperature single photon emissions across the visible and the near-infrared spectral ranges, narrow line widths of sub-10 nm at room temperature, and a short excited-state lifetime, and high brightness. We show that the emitters can be categorized into two general groups, but most likely possess similar crystallographic structure. Remarkably, the emitters are extremely robust and withstand aggressive annealing treatments in oxidizing and reducing environments. Our results constitute a step toward deterministic engineering of single emitters in 2D materials and hold great promise for the use of defects in boron nitride as sources for quantum information processing and nanophotonics.
van der Waals forces control ferroelectric–antiferroelectric ordering in CuInP2S6 and CuBiP2Se6 laminar materials
Publisher: Royal Society of Chemistry (RSC)
Date: 2018
DOI: 10.1039/C8SC01274A
Abstract: We show how van der Waals (vdW) forces outcompete covalent and ionic forces to control ferroelectric ordering in CuInP 2 S 6 nanoflakes as well as in CuInP 2 S 6 and CuBiP 2 Se 6 crystals.
A Predictive Model for Monolayer-Selective Metal-Mediated MoS2 Exfoliation Incorporating Electrostatics
Publisher: Wiley
Date: 30-10-2023
Energy-resolved Momentum Densities For The Valence Band Of A Nanoscale Si Single Crystal
Publisher: IOP Publishing
Date: 13-12-2000
Liquid-Crystal Displays: Fabrication and Measurement of a Twisted Nematic Liquid-Crystal Cell
Publisher: American Chemical Society (ACS)
Date: 06-2004
DOI: 10.1021/ED081P854
Photoluminescence and photochemistry of the $V_B^-$ defect in hexagonal boron nitride
Publisher: arXiv
Date: 2020
Electron tunneling in the presence of adsorbed molecules
Publisher: Elsevier BV
Date: 12-2007
Competition of van der Waals and chemical forces on gold–sulfur surfaces and nanoparticles
Publisher: Springer Science and Business Media LLC
Date: 08-02-2017
Layer‐by‐Layer Assembly of Multilayer Thin Films for Organic Optoelectronic Devices
Publisher: Wiley
Date: 14-11-2017
Effect of dipole moment on current-voltage characteristics of single molecules
Publisher: IEEE
Date: 2006
Robust multicolor single photon emission from point defects in hexagonal boron nitride
Publisher: arXiv
Date: 2016
Neurogenomic landscape associated with status-dependent cooperative behavior
Publisher: Cold Spring Harbor Laboratory
Date: 06-10-2022
DOI: 10.1101/2022.10.05.510848
Abstract: The neurogenomic mechanisms mediating male-male reproductive cooperative behaviors are unknown. We leveraged extensive transcriptomic and behavioral data on a neotropical bird ( Pipra filicauda ) that perform cooperative courtship displays to understand these mechanisms. Cooperative display is modulated by testosterone, it promotes cooperation in non-territorial birds, but suppresses cooperation in territory holders. We sought to understand the neurogenomic underpinnings of these three related traits: social status, cooperative behavior, and testosterone phenotype. To do this, we profiled gene expression in 10 brain nuclei spanning the social decision-making network (SDMN), and two key endocrine tissues that regulate social behavior. We associated gene expression with each bird’s behavioral and endocrine profile derived from 3 years of repeated measures taken from free-living birds in the Ecuadorian Amazon. We found distinct landscapes of constitutive gene expression were associated with social status, testosterone phenotype, and cooperation, reflecting the modular organization and engagement of neuroendocrine tissues. Sex-steroid and neuropeptide signaling appeared to be important in mediating status-specific relationships between testosterone and cooperation, suggesting shared regulatory mechanisms with male aggressive and sexual behaviors. We also identified differentially regulated genes involved in cellular activity and synaptic potentiation, suggesting multiple mechanisms underpin these genomic states. Finally, we identified SDMN-wide gene expression differences between territorial and floater males that could form the basis of “status-specific” neurophysiological phenotypes, potentially mediated by testosterone and growth hormone. Overall, our findings provide new, systems-level insights into the mechanisms of cooperative behavior and suggest that differences in neurogenomic state are the basis for in idual differences in social behavior.
Histogramming data acquisition system for an (e,2e) coincidence experiment
Publisher: AIP Publishing
Date: 03-1992
DOI: 10.1063/1.1143305
Abstract: A four-dimensional histogramming data acquisition system has been developed for use on an 80386 IBM-compatible computer. The method has a large data storage capacity providing good experimental resolution and system flexibility. A custom-built analog-to-digital board generates a memory address in hardware from the incoming data which permit the use of a simple and elegant histogramming algorithm. The system is used to collect and analyze data from (e,2e) experiments. Results from coplanar symmetric (e,2e) experiments on argon, at an incident energy of 3 keV, are presented to demonstrate the performance of the instrument. The method is applicable to experiments where data from several sources have to be combined and then histogrammed in real time.
Efficient and Fast Synthesis of Few‐Layer Black Phosphorus via Microwave‐Assisted Liquid‐Phase Exfoliation
Publisher: Wiley
Date: 08-11-2017
A priori calculations of the free energy of formation from solution of polymorphic self-assembled monolayers
Publisher: Proceedings of the National Academy of Sciences
Date: 28-10-2015
Abstract: First-principles free energy calculations, characterizing polymorphism of self-assembled monolayers (SAMs) of porphyrin molecules formed from solution onto graphite, are performed using efficient methods previously applied only to small-molecule reactivity. SAM structures are typically optimized in the absence of solvent using density functional theory embodying explicit dispersion corrections. Added then are dispersion-dominated implicit solvation energies and SAM formation entropies derived from both molecular and phonon vibration frequencies. Scanning tunneling microscopy (STM) images are measured, and polymorph formation free energies are approximated. Close parallels between experiment and theory support the hypothesis that the first seconds of SAM formation are under thermodynamic control, despite formed SAMs being kinetically trapped. Polymorphism is associated with large opposing changes to entropy and substrate−molecule and solvent−molecule interaction energies.
Electronic band structure of beryllium oxide
Publisher: IOP Publishing
Date: 16-05-2003
Conduction, storage, and leakage in particle-on-SAM nanocapacitors
Publisher: Institute of Electrical and Electronics Engineers (IEEE)
Date: 07-2005
Active control of the optical properties of nanoscale coatings using 'smart' nanoparticles
Publisher: SPIE
Date: 13-09-2007
DOI: 10.1117/12.739251
Photoluminescence, photophysics, and photochemistry of the v B- defect in hexagonal boron nitride
Publisher: American Physical Society (APS)
Date: 12-10-2020
Modeling of metal nanoparticles: Development of neural-network interatomic potential inspired by features of the modified embedded-atom method
Publisher: American Physical Society (APS)
Date: 15-10-2020
Impressive computational acceleration by using machine learning for 2-dimensional super-lubricant materials discovery
Publisher: arXiv
Date: 2019
Teaching Undergraduates Nanotechnology
Publisher: Springer Science and Business Media LLC
Date: 2004
Abstract: One of the first nanotechnology undergraduate degrees in the world was established at Flinders University in 2000. In this paper we present our experience of developing and delivering this degree in a climate where “traditional” physical sciences are under considerable strain. We will discuss the motivation for this initiative, structure of the established course and educational issues relating to its development.
Surface Adsorption
Publisher: Elsevier
Date: 2017
Design of nanocapacitors and associated materials challenges
Publisher: Elsevier BV
Date: 04-2004
Ab Initio And Empirical Studies On The Asymmetry Of Molecular Current-voltage Characteristics
Publisher: IOP Publishing
Date: 05-2007
Adsorption and dimerisation of thiol molecules on Au(111) using aZ-matrix approach in density functional theory
Publisher: Informa UK Limited
Date: 20-12-2006
Rapid and Controllable Sintering of Gold Nanoparticle Inks at Room Temperature Using a Chemical Agent
Publisher: American Chemical Society (ACS)
Date: 07-01-2009
DOI: 10.1021/JP808927T
Optimization of plasmonic heating by gold nanospheres and nanoshells
Publisher: American Chemical Society (ACS)
Date: 13-05-2006
DOI: 10.1021/JP0606208
Abstract: Gold nanoparticles have strong and tunable absorption peaks in their optical extinction spectra, a phenomenon that has recently been exploited to generate localized heating in the vicinity of these particles. However the optimum particle geometry and illumination regime to maximize these effects appears not to have been previously examined in any detail. Here we show that the interplay between the particles' absorption cross-sections, volume, and surface area lead to there being specific conditions that can maximize particle temperature and surface heat flux. Optical absorption efficiencies were calculated from the formulation of Mie, and radiative, convective, and conductive heat transfer models were used to model the thermal performance of particles in different situations. Two technologically relevant scenarios for illumination, namely, irradiation by sunlight at 800 W/m2 and by a monochromatic laser source of 50 kW/m2 tuned to the peak absorption wavelength, were considered. For irradiation by sunlight, the resultant heat flux is optimized for an 80 nm diameter nanoshell with an aspect ratio of 0.8, while for irradiation by laser the maximum heat flux is found for 50 nm nanoshells, with an aspect ratio of 0.9.
Adsorption Of Benzene On Copper, Silver, And Gold Surfaces
Publisher: American Chemical Society (ACS)
Date: 10-05-2006
DOI: 10.1021/CT050237R
Abstract: The adsorption of benzene on the Cu(111), Ag(111), Au(111), and Cu(110) surfaces at low coverage is modeled using density-functional theory (DFT) using periodic-slab models of the surfaces as well as using both DFT and complete-active-space self-consistent field theory with second-order Møller-Plesset perturbation corrections (CASPT2) for the interaction of benzene with a Cu13 cluster model for the Cu(110) surface. For the binding to the (111) surfaces, key qualitative features of the results such as weak physisorption, the relative orientation of the adsorbate on the surface, and surface potential changes are in good agreement with experimental findings. Also, the binding to Cu(110) is predicted to be much stronger than that to Cu(111) and much weaker than that seen in previous calculations for Ni(110), as observed. However, a range of physisorptive-like and chemisorptive-like structures are found for benzene on Cu(110) that are roughly consistent with observed spectroscopic data, with these structures differing dramatically in geometry but trivially in energy. For all systems, the bonding is found to be purely dispersive in nature with minimal covalent character. As dispersive energies are reproduced very poorly by DFT, the calculated binding energies are found to dramatically underestimate the observed ones, while CASPT2 calculations indicate that there is no binding at the Hartree-Fock level and demonstrate that the expected intermolecular correlation (dispersive) energy is of the correct order to explain the experimental binding-energy data. DFT calculations performed for benzene on Cu(110) and for benzene on the model cluster indicate that this cluster is actually too reactive and provides a poor chemical model for the system.
Quantum electrical characterisatic of nanocapacitors
Publisher: IEEE
Date: 2003
SIESTA: Properties and Applications
Publisher: Wiley
Date: 05-07-2011
Absorption energetics and simulation of STM images for fluorobenzene on the Cu(110) surface
Publisher: IOP Publishing
Date: 09-2004
How reliable are scanning tunneling microscopy measurements of electron transport in molecules?
Publisher: SPIE
Date: 28-12-2005
DOI: 10.1117/12.638352
Towards complete and error-free genome assemblies of all vertebrate species
Publisher: Springer Science and Business Media LLC
Date: 28-04-2021
DOI: 10.1038/S41586-021-03451-0
Abstract: High-quality and complete reference genome assemblies are fundamental for the application of genomics to biology, disease, and bio ersity conservation. However, such assemblies are available for only a few non-microbial species 1–4 . To address this issue, the international Genome 10K (G10K) consortium 5,6 has worked over a five-year period to evaluate and develop cost-effective methods for assembling highly accurate and nearly complete reference genomes. Here we present lessons learned from generating assemblies for 16 species that represent six major vertebrate lineages. We confirm that long-read sequencing technologies are essential for maximizing genome quality, and that unresolved complex repeats and haplotype heterozygosity are major sources of assembly error when not handled correctly. Our assemblies correct substantial errors, add missing sequence in some of the best historical reference genomes, and reveal biological discoveries. These include the identification of many false gene duplications, increases in gene sizes, chromosome rearrangements that are specific to lineages, a repeated independent chromosome breakpoint in bat genomes, and a canonical GC-rich pattern in protein-coding genes and their regulatory regions. Adopting these lessons, we have embarked on the Vertebrate Genomes Project (VGP), an international effort to generate high-quality, complete reference genomes for all of the roughly 70,000 extant vertebrate species and to help to enable a new era of discovery across the life sciences.
Valence-band energy-momentum densities of amorphousSiO
Publisher:
American Physical Society (APS)
Date:
15-02-1998
Publisher: American Physical Society (APS)
Date: 15-02-1998
A new class of self-assembled monolayers on gold using an alkynyl group as a linker
Publisher: IEEE
Date: 2006
The electronic band structure of Li2O: testing theoretical predictions using electron momentum spectroscopy
Publisher: IOP Publishing
Date: 22-03-2002
Erratum: Competition of van der Waals and chemical forces on gold–sulfur surfaces and nanoparticles
Publisher: Springer Science and Business Media LLC
Date: 22-03-2017
Electron tunneling through alkanedithiol molecules - art. no. 603603
Publisher: SPIE
Date: 28-12-2006
DOI: 10.1117/12.638349
Proceedings of the International Conference on Nanoscience and Nanotechnology (Melbourne, 25–29 February 2008)
Publisher: IOP Publishing
Date: 18-03-2009
Electronic band structure of calcium oxide
Publisher: Elsevier BV
Date: 10-2004
Plasmonic heating and its possible exploitation in nanolithography
Publisher: Elsevier BV
Date: 05-2007
The ejected-electron spectra of manganese and samarium vapour atoms arising from autoionizing and Auger transitions following electron impact excitation
Publisher: IOP Publishing
Date: 14-12-1990
Electron-Beam-Induced Deposition as a Technique for Analysis of Precursor Molecule Diffusion Barriers and Prefactors
Publisher: American Chemical Society (ACS)
Date: 15-09-2015
Abstract: Electron-beam-induced deposition (EBID) is a direct-write chemical vapor deposition technique in which an electron beam is used for precursor dissociation. Here we show that Arrhenius analysis of the deposition rates of nanostructures grown by EBID can be used to deduce the diffusion energies and corresponding preexponential factors of EBID precursor molecules. We explain the limitations of this approach, define growth conditions needed to minimize errors, and explain why the errors increase systematically as EBID parameters erge from ideal growth conditions. Under suitable deposition conditions, EBID can be used as a localized technique for analysis of adsorption barriers and prefactors.
Robust Solid State Quantum System Operating at 800 K
Publisher: arXiv
Date: 2016
Compton scattering study of electron momentum distribution in lithium fluoride using 662keV gamma radiations
Publisher: Elsevier BV
Date: 12-2008
Li-ion adsorption and diffusion on two-dimensional silicon with defects: A first principles study
Publisher: American Chemical Society (ACS)
Date: 18-10-2013
DOI: 10.1021/AM402828K
Abstract: Using first principles calculations we investigate the binding and diffusion of Li on silicene and evaluate the prospects for application to Li-ion batteries. We find that the defect formation energy for silicene is half that of graphene, showing that silicene is more likely to contain defects. The overall lithium adsorption energy on silicene with defects is greater than the bulk cohesive energy of lithium giving stability for use in storage. Our results predict high mobility for lithium atoms on the surface of silicene with energy barriers in the range of 0.28-0.30 eV. Further, we find that the diffusion barrier through silicene is significantly lower than the diffusion barrier through graphene, with a value of 0.05 eV for the double vacancy and 0.88 eV for the single vacancy. The low diffusion barriers, both on the surface and through the hollow site, suggest a suitable material for use in Li-ion batteries.
Implementation of aZ-matrix approach within the SIESTA periodic boundary conditions code and its application to surface adsorption
Publisher: Informa UK Limited
Date: 07-2006
Indirect excitons in hydrogen-doped ZnO
Publisher: IOP Publishing
Date: 17-02-2017
Role of Activated Chemisorption in Gas-Mediated Electron Beam Induced Deposition
Publisher: American Physical Society (APS)
Date: 03-10-2012
Sulfur ligand mediated electrochemistry of gold surfaces and nanoparticles: What, how, and why
Publisher: Elsevier BV
Date: 02-2017
Laser-induced Assembly Of Gold Nanoparticles Into Colloidal Crystals
Publisher: IOP Publishing
Date: 10-08-2007
Efficiency Enhancement of Single‐Walled Carbon Nanotube‐Silicon Heterojunction Solar Cells Using Microwave‐Exfoliated Few‐Layer Black Phosphorus
Publisher: Wiley
Date: 02-11-2017
Theoretical spectroscopy of the VNNB defect in hexagonal boron nitride
Publisher: American Physical Society (APS)
Date: 12-10-2020
Ab initio study of benzene adsorption on the Cu(110) surface and simulation of STM images
Publisher: Elsevier BV
Date: 2004
Stability of the tetrahedral motif for small gold clusters in the size range 16-24 atoms
Publisher: Elsevier BV
Date: 06-2007
Local electromagnetic fields surrounding gold nano-cap particles
Publisher: IEEE
Date: 2006
Ultra-bright emission from hexagonal boron nitride defects as a new platform for bio-imaging and bio-labelling
Publisher: SPIE
Date: 09-12-2016
DOI: 10.1117/12.2242988
Superconductivity in intercalated buckled two-dimensional materials: KGe2
Publisher: Royal Society of Chemistry (RSC)
Date: 2018
DOI: 10.1039/C8CP03446J
Abstract: A potassium-intercalated germanene structure is predicted to be superconducting at 11 K.
Preparation of a 10 nm thick single-crystal silicon membrane self-supporting over a diameter of 1 mm
Publisher: Elsevier BV
Date: 08-2000
Accurate prediction of the properties of materials using the CAM‐B3LYP density functional
Publisher: Wiley
Date: 19-05-2021
DOI: 10.1002/JCC.26558
Abstract: Density functionals with asymptotic corrections to the long‐range potential provide entry‐level methods for calculations on molecules that can sustain charge transfer, but similar applications in materials science are rare. We describe an implementation of the CAM‐B3LYP range‐separated functional within the Vienna Ab‐initio Simulation Package (VASP) framework, together with its analytical functional derivatives. Results obtained for eight representative materials: aluminum, diamond, graphene, silicon, NaCl, MgO, 2D h‐BN, and 3D h‐BN, indicate that CAM‐B3LYP predictions embody mean‐absolute deviations (MAD) compared to HSE06 that are reduced by a factor of six for lattice parameters, four for quasiparticle band gaps, three for the lowest optical excitation energies, and six for exciton binding energies. Further, CAM‐B3LYP appears competitive compared to ab initio G 0 W 0 and Bethe‐Salpeter equation approaches. The CAM‐B3LYP implementation in VASP was verified by comparison of optimized geometries and reaction energies for isolated molecules taken from the ACCDB database, evaluated in large periodic unit cells, to analogous results obtained using Gaussian basis sets. Using standard GW pseudopotentials and energy cutoffs for the plane‐wave calculations and the aug‐cc‐pV5Z basis set for the atomic‐basis ones, the MAD in energy for 1738 chemical reactions was 0.34 kcal mol −1 , while for 480 unique bond lengths this was 0.0036 Å these values reduced to 0.28 kcal mol −1 (largest error 0.94 kcal mol −1 ) and 0.0009 Å by increasing the plane‐wave cutoff energy to 850 eV.
Studies of the Electron-impact Double-ionisation Process in Magnesium using Coincidence Techniques
Publisher: CSIRO Publishing
Date: 1998
DOI: 10.1071/P98013
Abstract: This article will review recent measurements of the electron-impact double-ionisation of atomic magnesium. Results for the resonant Auger double-ionisation process with coincident detection of all three outgoing electrons, the (e, 3e) experiment, and for the direct double-ionisation process where only two outgoing electrons are detected, the (e, (3 – 1)e) experiment, will be discussed. The results are analysed with reference to ionisation mechanisms and comparisons are made with calculated double-ionisation cross sections.
Anisotropic optical properties of semitransparent coatings of gold nanocaps
Publisher: Wiley
Date: 21-07-2006
A Plasmon-induced Current Loop In Gold Semi-shells
Publisher: IOP Publishing
Date: 16-05-2007
Mesoporous NiO crystals with dominantly exposed {110} reactive facets for ultrafast lithium storage
Publisher: Springer Science and Business Media LLC
Date: 05-12-2012
DOI: 10.1038/SREP00924
(e,3e) observation of the angular correlation between ejected and Auger electrons in the double ionization of magnesium
Publisher: American Physical Society (APS)
Date: 1995
The valence band structures of BeO, MgO, and CaO
Publisher: AIP Publishing
Date: 08-11-2000
DOI: 10.1063/1.1314860
Abstract: We have performed direct measurements of the valence band structures of the light alkaline earth oxides BeO, MgO, and CaO using electron momentum spectroscopy (EMS). From these measurements, we have determined the band dispersions, valence bandwidths, and O(2s)–O(2p) intervalence bandgaps at the Γ point. For comparison we have also performed Hartree–Fock (HF) and density-functional (DFT) calculations in the linear combination of atomic orbitals (LCAO) approximation. Intervalence bandgaps compare reasonably well with the DFT calculations and previous experimental and theoretical studies. Our measured bandwidths, however, are significantly smaller. In particular, we find that contrary to conventional wisdom, the local density approximation of DFT overestimates the valence bandwidths of these ionic solids.
Measuring the electronic structure of disordered overlayers by electron momentum spectroscopy: the Cu/Si interface
Publisher: Wiley
Date: 2006
DOI: 10.1002/SIA.2385
Compton profile of polycrystalline sodium chloride and sodium fluoride
Publisher: Elsevier BV
Date: 06-2005
Anisotropic functionalization of upconversion nanoparticles
Publisher: Royal Society of Chemistry (RSC)
Date: 2018
DOI: 10.1039/C8SC01023D
Abstract: Ligand competition directs heterogeneous bio-chemistry surface and self-assembly for upconversion nanoparticles.
High-resolution electron momentum spectroscopy of molecules
Publisher: Royal Society of Chemistry (RSC)
Date: 22-11-2002
DOI: 10.1039/B100700I
The electronic structure of Be and BeO: benchmark EMS measurements and LCAO calculations
Publisher: Elsevier BV
Date: 03-2003
Conduction band electronic structure of metallic beryllium
Publisher: IOP Publishing
Date: 27-04-2001
Modelling and verification of the electrical properties of organic dielectric monolayers in capacitive configurations
Publisher: SPIE
Date: 28-02-2005
DOI: 10.1117/12.582211
From chaos to order: Chain-length dependence of the free energy of formation of meso-tetraalkylporphyrin self-assembled monolayer polymorphs
Publisher: American Chemical Society (ACS)
Date: 20-01-2016
Molecular rectifiers based on donor/acceptor assemblies: effect of orientation of the components' magnetic moments
Publisher: Royal Society of Chemistry (RSC)
Date: 2013
DOI: 10.1039/C3NR00493G
Abstract: In forming donor/acceptor assemblies that act as molecular rectifiers, we have introduced magnetic organic molecules as electron-donating and electron-accepting moieties. We have oriented the magnetic moment of the donor and acceptor components separately and immobilized them (and their moments) so that the molecular assemblies that act as rectifiers could be formed with moments mutually parallel or anti-parallel to each other. We have characterized the molecular assemblies formed on an electrode with a scanning tunneling microscope tip. Such donor/acceptor assemblies with a control over the orientation of moments of the components provided unique systems to study the effect of the nature of alignment on molecular rectifiers. We have observed that the rectification ratio increased in junctions with moments of the components being parallel to each other. The improvement in the rectification ratio has been explained in terms of an efficient electron-transfer process in a moment-aligned junction between the donor and acceptor moieties.
Melting in small gold clusters: a density functional molecular dynamics study
Publisher: IOP Publishing
Date: 09-12-2006
Low energy structured of gold nanoclusters in the size range 3-38 atoms
Publisher: Elsevier BV
Date: 10-2004
Efficient Production of Phosphorene Nanosheets via Shear Stress Mediated Exfoliation for Low‐Temperature Perovskite Solar Cells
Publisher: Wiley
Date: 08-02-2019
Problems, successes and challenges for the application of dispersion-corrected density-functional theory combined with dispersion-based implicit solvent models to large-scale hydrophobic self-assembly and polymorphism
Publisher: Informa UK Limited
Date: 11-11-2016
Tunable and high purity room-temperature single photon emission from atomic defects in hexagonal boron nitride
Publisher: arXiv
Date: 2016
Adsorption Of Amine Compounds On The Au(111) Surface: A Density Functional Study
Publisher: American Chemical Society (ACS)
Date: 24-08-2007
DOI: 10.1021/JP072494T
Ethynylbenzene Monolayers on Gold: A Metal-Molecule Binding Motif Derived from a Hydrocarbon
Publisher: American Chemical Society (ACS)
Date: 03-2007
DOI: 10.1021/JA064297Y
Abstract: Exposure of a Au(111) surface to ethynylbenzene in solution leads to the formation of a bound monolayer. A chemisorption process occurs to give a stable layer consisting of oxygen-containing hydrocarbon species. Ethynylbenzene itself does not oxidize under the deposition conditions indicating that the gold surface facilitates the oxidation process. Calculations show that ethynylbenzene and its oxidation products phenylacetic acid and phenyloxirane have positive binding energies to the gold surface. 1,4-Diethynylbenzene also binds to Au(111) and anchors gold nanoparticles deposited from solution to form dense, semiregular arrays.
Defect states in hexagonal boron nitride: Assignments of observed properties and prediction of properties relevant to quantum computation
Publisher: American Physical Society (APS)
Date: 02-2018
Hydrogen adsorption capacity of adatoms on double carbon vacancies of graphene: A trend study from first principles
Publisher: American Physical Society (APS)
Date: 03-01-2013
Gold surfaces and nanoparticles are protected by Au(0)–thiyl species and are destroyed when Au(I)–thiolates form
Publisher: Proceedings of the National Academy of Sciences
Date: 29-02-2016
Abstract: Synthetic design strategies for gold surface protection and nanoparticle formation require knowledge of how protectant ligands bind. Sulfur compounds may protect gold surfaces using a weakly bound (physisorbed) form or a strongly bound (chemisorbed) one often assumed to be Au(I)–thiolate. However, chemical reaction conditions optimized for Au(I)–thiolate protection instead etch surfaces to produce molecular thin films. All experimental and calculated evidence indicates that chemisorbed surface species are actually bound mainly by strong van der Waals (aurophilic-like) forces. This understanding unifies gold–sulfur surface chemistry with that of all other ligands and also with that of gold compounds, forming the basis for future methodological developments. It is applied to predict intermediate species during the Brust–Schiffrin nanoparticle synthesis that are subsequently observed spectroscopically.
First principles calculations using density matrix divide-and-conquer within the SIESTA methodology
Publisher: IOP Publishing
Date: 24-06-2008
The effect of reciprocal-space sampling and basis set quality on the calculated conductance of a molecular junction
Publisher: Informa UK Limited
Date: 09-2007
Partitioning of Momentum in Electron-Impact Double Ionization of Magnesium
Publisher: American Physical Society (APS)
Date: 23-09-1996
Edge effects on optically detected magnetic resonance of vacancy defects in hexagonal boron nitride
Publisher: Springer Science and Business Media LLC
Date: 31-08-2012
DOI: 10.1038/S42005-020-00416-Z
Abstract: The chemical and structural nature of defects responsible for quantum emission in hexagonal boron nitride (h-BN) remain unknown. Optically detected magnetic resonance (ODMR) measured from these defects was reported in two recent papers. In one case, the ODMR was tentatively attributed to the negatively charged boron vacancy, $$V_{\\mathrm{B}}^ -$$ V B − . Here we show how the key optical and magnetic properties vary with location within the bulk and along edges of h-BN sheets for this and the negatively charged nitrogen vacancy, $$V_{\\mathrm{N}}^ -$$ V N − . Sign changes of the axial zero-field interaction parameter D are predicted, as well interchange of singlet and triplet ground states. Based on the latest experimental information, we assign the observed ODMR signal to bulk $$V_{\\mathrm{B}}^ -$$ V B − . The other observed ODMR has some features reminiscent of our calculations for $$V_{\\mathrm{N}}^ -$$ V N − edge defects.
Tunable and high-purity room temperature single-photon emission from atomic defects in hexagonal boron nitride
Publisher: Springer Science and Business Media LLC
Date: 26-09-2017
DOI: 10.1038/S41467-017-00810-2
Abstract: Two-dimensional van der Waals materials have emerged as promising platforms for solid-state quantum information processing devices with unusual potential for heterogeneous assembly. Recently, bright and photostable single photon emitters were reported from atomic defects in layered hexagonal boron nitride (hBN), but controlling inhomogeneous spectral distribution and reducing multi-photon emission presented open challenges. Here, we demonstrate that strain control allows spectral tunability of hBN single photon emitters over 6 meV, and material processing sharply improves the single photon purity. We observe high single photon count rates exceeding 7 × 10 6 counts per second at saturation, after correcting for uncorrelated photon background. Furthermore, these emitters are stable to material transfer to other substrates. High-purity and photostable single photon emission at room temperature, together with spectral tunability and transferability, opens the door to scalable integration of high-quality quantum emitters in photonic quantum technologies.
Observation of near-infrared sub-Poissonian photon emission in hexagonal boron nitride at room temperature
Publisher: AIP Publishing
Date: 07-2020
DOI: 10.1063/5.0008242
Abstract: The generation of non-classical light states in the near-infrared (NIR) is important for a number of photonic quantum technologies. Here, we report the first experimental observation of sub-Poissonian NIR (1.24 eV) light emission from defects in a 2D hexagonal boron nitride (hBN) sheet at room temperature. Photoluminescence statistics shows g(2)(0) = 0.6, which is a signature of the quantum nature of the emission. Density functional-theory calculations, at the level of the generalized gradient approximation, for the negatively charged nitrogen anti-site lattice defects are consistent with the observed emission energy. This work demonstrates that the defects in hBN could be a promising platform for single-photon generation in the NIR.
Energy and momentum resolved band structure of K2O : electron momentum spectroscopy and linear combination of atomic orbitals calculation
Publisher: IOP Publishing
Date: 03-10-2003
Quantum emission from hexagonal boron nitride monolayers
Publisher: Springer Science and Business Media LLC
Date: 26-10-2015
Abstract: Artificial atomic systems in solids are widely considered the leading physical system for a variety of quantum technologies, including quantum communications, computing and metrology. To date, however, room-temperature quantum emitters have only been observed in wide-bandgap semiconductors such as diamond and silicon carbide, nanocrystal quantum dots, and most recently in carbon nanotubes. Single-photon emission from two-dimensional materials has been reported, but only at cryogenic temperatures. Here, we demonstrate room-temperature, polarized and ultrabright single-photon emission from a colour centre in two-dimensional hexagonal boron nitride. Density functional theory calculations indicate that vacancy-related defects are a probable source of the emission. Our results demonstrate the unprecedented potential of van der Waals crystals for large-scale nanophotonics and quantum information processing.
First-principles investigation of quantum emission from hBN defects
Publisher: Royal Society of Chemistry (RSC)
Date: 2017
DOI: 10.1039/C7NR04270A
Abstract: Our comprehensive theoretical investigation of hexagonal boron defects established that a carbon-based defect is a likely candidate for visible-light quantum emission.
Theoretical Study of Ethynylbenzene Adsorption on Au(111) and Implications for a New Class of Self-Assembled Monolayer
Publisher: American Chemical Society (ACS)
Date: 05-10-2005
DOI: 10.1021/JP053238O
Abstract: Density functional calculations of the adsorption of ethynylbenzene on the Au(111) surface show that, after cleavage of the C-H bond, the terminal carbon makes a strong covalent bond to the surface. The bond energy is shown to be about 70 kcal.mol(-1) with the fcc hollow site being most stable and the molecule oriented perpendicular to the surface. Adsorption without elimination of hydrogen is also possible via a hydrogen 1,2 shift to form a vinylidene surface-bound species, or opening of the C-C triple bond and adsorption through the two carbon atoms in a flat conformation. The reaction energy for formation of the surface-bound vinylidene is estimated to be 5 kcal.mol(-1) exothermic relative to the isolated ethynylbenzene and gold substrate.
The effect of stretching thiyl– and ethynyl–Au molecular junctions
Publisher: IOP Publishing
Date: 06-12-2007
Electron-impact double ionization of magnesium
Publisher: American Physical Society (APS)
Date: 1998
Investigation of the optical properties of hollow aluminium 'nano-caps'
Publisher: IOP Publishing
Date: 28-10-2005
Single-photon emitters in hexagonal boron nitride: a review of progress
Publisher: IOP Publishing
Date: 17-03-2020
Abstract: This report summarizes progress made in understanding properties such as zero-phonon-line energies, emission and absorption polarizations, electron-phonon couplings, strain tuning and hyperfine coupling of single photon emitters in hexagonal boron nitride. The primary aims of this research are to discover the chemical nature of the emitting centres and to facilitate deployment in device applications. Critical analyses of the experimental literature and data interpretation, as well as theoretical approaches used to predict properties, are made. In particular, computational and theoretical limitations and challenges are discussed, with a range of suggestions made to overcome these limitations, striving to achieve realistic predictions concerning the nature of emitting centers. A symbiotic relationship is required in which calculations focus on properties that can easily be measured, whilst experiments deliver results in a form facilitating mass-produced calculations.
Effect of composition and packing configuration on the dichroic optical properties of coinage metal nanorods
Publisher: Royal Society of Chemistry (RSC)
Date: 2006
DOI: 10.1039/B604333J
Abstract: When nanorods of Au, Ag and some other elements are aligned with a preferred orientation with respect to light, their optical extinction characteristics become dependent on the polarization and angle of incidence of the light. This effect is explored here and it is shown that it could potentially be exploited to produce a 'colour-change coating'. However, particle-particle interactions are also likely to occur in such coatings, with red shifting of extinction spectra occurring for end-on-end configurations of monodisperse rods, and blue shifting for side-by-side configurations. Surprisingly, the particle-particle interactions are attenuated if they are between rods of differing aspect ratios, and this offers a useful new means of control of the optical properties of coatings of nanorods.
Phase transitions and optical properties of the semiconducting and metallic phases of single-layer MoS2
Publisher: IOP Publishing
Date: 08-10-2015
DOI: 10.1088/0957-4484/26/43/435705
Abstract: We report density functional theory calculations for single layer MoS2 in its 2H, semiconducting and 1T metallic phases in order to understand the relative stability of these two phases and transition between them in the presence of adsorbed lithium atoms and under compressive strain. We have determined the diffusion barriers between the two phases and demonstrate how the presence of Li adatoms or strain can significantly reduce these barriers. We show that the 2H and 1T structures have the same energy under 15% biaxial, compressive strain. This is the same strain value posited by Lin et al (2014 Nat. Nanotechnology 9 391-396) for their intermediate α phase. Calculations of the 1T and 2H permittivity and electron energy loss spectrum are also performed and characterized.
Electron momentum spectroscopy and linear combination of atomic orbitals calculation of bulk Na2O
Publisher: IOP Publishing
Date: 24-03-2003
Towards complete and error-free genome assemblies of all vertebrate species
Publisher: Cold Spring Harbor Laboratory
Date: 23-05-2020
DOI: 10.1101/2020.05.22.110833
Abstract: High-quality and complete reference genome assemblies are fundamental for the application of genomics to biology, disease, and bio ersity conservation. However, such assemblies are only available for a few non-microbial species 1–4 . To address this issue, the international Genome 10K (G10K) consortium 5,6 has worked over a five-year period to evaluate and develop cost-effective methods for assembling the most accurate and complete reference genomes to date. Here we summarize these developments, introduce a set of quality standards, and present lessons learned from sequencing and assembling 16 species representing major vertebrate lineages (mammals, birds, reptiles, hibians, teleost fishes and cartilaginous fishes). We confirm that long-read sequencing technologies are essential for maximizing genome quality and that unresolved complex repeats and haplotype heterozygosity are major sources of error in assemblies. Our new assemblies identify and correct substantial errors in some of the best historical reference genomes. Adopting these lessons, we have embarked on the Vertebrate Genomes Project (VGP), an effort to generate high-quality, complete reference genomes for all ~70,000 extant vertebrate species and help enable a new era of discovery across the life sciences.
Core-shell nanoparticles with self-regulating plasmonic functionality
Publisher: American Physical Society (APS)
Date: 26-03-2007
First principles investigation of quantum emission from hBN defects
Publisher: arXiv
Date: 2017
The effect of surface symmetry on the adsorption energetics of SCH3 on gold surfaces studied using Density Functional Theory
Publisher: Elsevier BV
Date: 04-2005
Identifying Carbon as the Source of Visible Single Photon Emission from Hexagonal Boron Nitride
Publisher: arXiv
Date: 2020
Systematic study of bimodal suspensions of latex nanoparticles using dynamic light scattering
Publisher: Elsevier BV
Date: 03-2011
Electron impact double ionization of neon
Publisher: EDP Sciences
Date: 11-1993
DOI: 10.1051/JP4:1993611
Magnetic properties of stoichiometric and defective Co9S8.
Publisher: Royal Society of Chemistry (RSC)
Date: 2018
DOI: 10.1039/C7CP06637F
Abstract: Our theoretical investigation confirms the antiferromagnetic nature of pentlandite Co 9 S 8 and predicts a change in the local magnetic properties upon sulfur vacancy formation.
van der Waals Forces Control the Internal Chemical Structure of Monolayers within the Lamellar Materials CuInP2S6 and CuBiP2Se6
Publisher: American Chemical Society (ACS)
Date: 05-09-2018
Electronic band structure of magnesium and magnesium oxide: experiment and theory
Publisher: IOP Publishing
Date: 16-09-1999
Electrocatalytic Activity of a 2D Phosphorene‐Based Heteroelectrocatalyst for Photoelectrochemical Cells
Publisher: Wiley
Date: 08-02-2018
Active Learning in Bayesian Neural Networks for Bandgap Predictions of Novel Van der Waals Heterostructures
Publisher: Wiley
Date: 22-08-2021
Abstract: The bandgap is one of the most fundamental properties of condensed matter. However, an accurate calculation of its value, which could potentially allow experimentalists to identify materials suitable for device applications, is very computationally expensive. Here, active machine learning algorithms are used to leverage a limited number of accurate density functional theory calculations to robustly predict the bandgap of a very large number of novel 2D heterostructures. Using this approach, a database of ≈2.2 million bandgap values for various novel 2D van der Waals heterostructures is produced.
Trends in the band structures of the group-I and -II oxides
Publisher: AIP Publishing
Date: 18-05-2004
DOI: 10.1063/1.1738635
Abstract: Measured and calculated band structures for the six lightest group-I and -II oxides are reported. Band structures have been measured using electron momentum spectroscopy, a technique that maps the ground-state occupied orbitals resolved both in energy and momentum. Measurements are compared with first-principles calculations carried out within the linear combination of atomic orbitals approximation using both Hartree–Fock (HF) and density functional (DFT) methods. Three DFT functionals are used representative of the local density approximation, the generalized gradient approximation, and a hybrid method incorporating exact exchange. The calculated O 2p bandwidths and O 2p–2s band gaps generally scale linearly with the inverse of the oxygen–oxygen separation squared, but consistently show an anomaly at Li2O. These trends, including the anomaly, are also observed in the experimental data. HF calculations consistently overestimate the oxygen 2p–2s band gap by almost a factor of two. Measured band gaps lie within the range of the three DFT functionals employed, with evidence that the description of exchange becomes more important as the cation size increases. Both HF and DFT calculations overestimate the oxygen valence bandwidths, with DFT giving more accurate predictions. Both observed and calculated bandwidths converge as the cation size increases, indicating that exchange-correlation effects become less important as the metallic ion becomes larger.
Electronic band structure of metallic calcium measured by electron momentum spectroscopy
Publisher: IOP Publishing
Date: 23-10-2000
Tunable infrared absorption by metal nanoparticles: The case for gold rods and shells
Publisher: Springer Science and Business Media LLC
Date: 03-2008
DOI: 10.1007/BF03215618
Author Correction: Dense sampling of bird diversity increases power of comparative genomics
Publisher: Springer Science and Business Media LLC
Date: 08-04-2021
DOI: 10.1038/S41586-021-03473-8
Abstract: A Correction to this paper has been published: 0.1038/s41586-021-03473-8.
High Throughput Screening of Millions of van der Waals Heterostructures for Superlubricant Applications
Publisher: Wiley
Date: 09-09-2020
Energy-efficient coatings in the NanohouseTM Initiative
Publisher: Elsevier BV
Date: 04-2004
Understanding and Calibrating Density-Functional-Theory Calculations Describing the Energy and Spectroscopy of Defect Sites in Hexagonal Boron Nitride.
Publisher: American Chemical Society (ACS)
Date: 07-02-2018
Abstract: Defect states in 2-D materials present many possible uses but both experimental and computational characterization of their spectroscopic properties is difficult. We provide and compare results from 13 DFT and ab initio computational methods for up to 25 excited states of a paradigm system, the V
Damping of plasmons of closely coupled sphere chains due to disordered gaps
Publisher: American Chemical Society (ACS)
Date: 13-12-2012
DOI: 10.1021/JP2099834
An experimental investigation of the ejected-electron spectra arising from autoionising and Auger transitions in Eu I and Eu II excited by electron impact for the range of incident-electron energies f
Publisher: IOP Publishing
Date: 28-08-1987
DOI: 10.1088/0022-3700/20/16/029
Abstract: The ejected-electron spectra of europium arising from autoionising and Auger transitions in Eu I and Eu II following excitation by electron impact have been measured in the energy region from 0 to 27 eV incident-electron energies were in the range from 20 to 500 eV. 151 spectral features are tabulated and excitation functions are reported for a number of autoionising and Auger transitions. The chemi-ionisation electron spectrum of europium atoms reacting with oxygen and water vapour is reported in the electron energy region from 0 to 1.5 eV.
Robust Solid State Quantum System Operating at 800 K
Publisher: OSA
Date: 2017
Transmitting Hertzian Optical Nanoantenna with Free-Electron Feed
Publisher: American Chemical Society (ACS)
Date: 23-08-2010
DOI: 10.1021/NL1002813
Abstract: A pair of coupled gold nanorods excited by a beam of free electrons acts as a transmitting Hertzian antenna in the optical part of the spectrum. Significantly enhanced resonant emission is observed from the antenna when the electron beam is injected around the junction between the rods, where the local density of electromagnetic states is elevated.
Assessing the detectability of antioxidants in two-dimensional high-performance liquid chromatography.
Publisher: Wiley
Date: 17-04-2015
Abstract: This paper explores the analytical figures of merit of two-dimensional high-performance liquid chromatography for the separation of antioxidant standards. The cumulative two-dimensional high-performance liquid chromatography peak area was calculated for 11 antioxidants by two different methods--the areas reported by the control software and by fitting the data with a Gaussian model these methods were evaluated for precision and sensitivity. Both methods demonstrated excellent precision in regards to retention time in the second dimension (%RSD below 1.16%) and cumulative second dimension peak area (%RSD below 3.73% from the instrument software and 5.87% for the Gaussian method). Combining areas reported by the high-performance liquid chromatographic control software displayed superior limits of detection, in the order of 1 × 10(-6) M, almost an order of magnitude lower than the Gaussian method for some analytes. The introduction of the countergradient eliminated the strong solvent mismatch between dimensions, leading to a much improved peak shape and better detection limits for quantification.
Multiple detector triple coincidence spectrometer for (e,3e) electron impact double-ionization measurements
Publisher: AIP Publishing
Date: 05-1995
DOI: 10.1063/1.1145542
Abstract: An (e,3e) spectrometer for the study of double ionization of magnesium by electron impact is described. With the spectrometer the angular and energy distributions of the ejected electrons can be measured over a range of incident-electron energies. The spectrometer incorporates two ejected-electron electrostatic energy analyzers and a tandem electrostatic analyzer for the scattered electrons. Up to eight detectors can be placed at the focal planes of each of the ejected analyzers. This increases the data rate by a factor of 64 over arrangements with two ejected-electron detectors. In order to reduce noise and establish the energy of the final state of the doubly charged residual magnesium ion, triple-coincidence electronics are used with a preprocessing circuit to reduce dead time. The first double-ionization study with the instrument was the ejection of a 2p inner valence electron by a 3.5 keV incident electron accompanied by the subsequent filling of the 2p hole and the emission of a 35 eV Auger electron.
High-performance Na ion cathodes based on the ubiquitous and reversible O redox reaction
Publisher: Royal Society of Chemistry (RSC)
Date: 2018
DOI: 10.1039/C8TA05961F
Abstract: We identified high capacity, high voltage and low-strain Na cathode materials that rely on the reversible oxygen redox reaction.
Quantum Emission From Hexagonal Boron Nitride Monolayers
Publisher: arXiv
Date: 2015
Rectification in donor-acceptor molecular junctions.
Publisher: IOP Publishing
Date: 26-08-2008
DOI: 10.1088/0953-8984/20/37/374106
Abstract: We perform density functional theory (DFT) calculations on molecular junctions consisting of a single molecule between two Au(111) electrodes. The molecules consist of an alkane or aryl bridge connecting acceptor, donor or thiol endgroups in various combinations. The molecular geometries are optimized and wavefunctions and eigenstates of the junction calculated using the DFT method, and then the electron transport properties for the junction are calculated within the non-equilibrium Green's function (NEGF) formalism. The current-voltage or i(V) characteristics for the various molecules are then compared. Rectification is observed for these molecules, particularly for the donor-bridge-acceptor case where the bridge is an alkane, with rectification being in the same direction as the original findings of Aviram and Ratner (1974 Chem. Phys. Lett. 29 277-83), at least for relatively large negative and positive applied bias. However, at smaller bias rectification is in the opposite direction and is attributed to the lowest unoccupied orbital associated with the acceptor group.
Evaluation of van der Waals density functionals for layered materials
Publisher: American Physical Society (APS)
Date: 22-03-2018
Phonon pressure coefficients and deformation potentials of wurtzite AlN determined by uniaxial pressure-dependent Raman measurements
Publisher: American Physical Society (APS)
Date: 07-11-2014
Single photon emission from plasma treated 2D hexagonal boron nitride.
Publisher: Royal Society of Chemistry (RSC)
Date: 2018
DOI: 10.1039/C7NR08222C
Abstract: Ar plasma etching and annealing are highly robust in generating oxygen related single photon emitters in hBN.
Identifying carbon as the source of visible single-photon emission from hexagonal boron nitride
Publisher: Springer Science and Business Media LLC
Date: 02-11-2020
Related Organisations
University Of Southampton
Location: United Kingdom of Great Britain and Northern Ireland
University Of Illinois Urbana-Champaign
Location: United States of America
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