ORCID Profile
0000-0002-2316-859X
Current Organisation
Virginia Commonwealth University
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Publisher: American Chemical Society (ACS)
Date: 10-01-2014
DOI: 10.1021/JP4076355
Publisher: AIP Publishing
Date: 17-09-2013
DOI: 10.1063/1.4821766
Abstract: A combined study utilizing anion photoelectron spectroscopy and density functional theory was conducted to search for four-atom, chiral, metal, and mostly metal clusters. The clusters considered were AuCoMnBi−/0, AlAuMnO−/0, AgMnOAl−/0, and AuAlPtAg−/0, where the superscripts, −/0, refer to anionic and neutral cluster species, respectively. Based on the agreement of experimentally and theoretically determined values of both electron affinities and vertical detachment energies, the calculated cluster geometries were validated and examined for chirality. Among both anionic and neutral clusters, five structures were identified as being chiral.
Publisher: Wiley
Date: 11-11-2012
Abstract: Using density functional theory, the generalized gradient approximation for the exchange-correlation potential and Møller-Plesset perturbation theory we study the hydrogen uptake of Li- and Mg-doped boranes. Specifically, we calculate the structures and binding energies of hydrogen molecules sequentially attached to LiB(6)H(7), LiB(12)H(13), Li(2)B(6)H(6), Li(2)B(12)H(12), MgB(6)H(6), and MgB(12)H(12). Up to three H(2) molecules can be bound quasi-molecularly to each of the metal cations with binding energies per H(2) molecule ranging between 0.07 eV and 0.27 eV. The corresponding gravimetric densities lie in the range of 3.49 to 12 wt %, not counting the H atoms bound chemically to the B atoms.
Location: United States of America
No related grants have been discovered for Purusottam Jena.