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Structural, Vibrational and Electronic Properties of Small Group IV Oxide Clusters in Lower and Higher Spin State: A DFT Study

Structural, Vibrational and Electronic Properties of Small Group IV Oxide Clusters in Lower and Higher Spin State: A DFT Study
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Year:    2012

Author:    Neeraj Misra, Apoorva Dwivedi, Anoop Kumar Pandey

Journal of Atomic and Molecular Sciences, Vol. 3 (2012), Iss. 3 : pp. 187–196

Abstract

Structural, vibrational and electronic properties of the zirconium oxide clusters [n=1-6] are calculated to investigate the changes in, lower and higher state by Density functional theory with the B3LYP exchange-correlation functional using LANL2DZ as the basis set. We optimize several isomers for each size in order to obtain the lowest energy structures and to understand the growth behavior. In the next step, these optimized geometries are used to calculate the binding energy and HOMO-LUMO gap (band gap) of the clusters. In all cases ring type structures are found to be most favorable but for n = 3-6, the ring structures are not planar suggesting that the bonding nature in these cluster has some covalent character.

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Journal Article Details

Publisher Name:    Global Science Press

Language:    English

DOI:    https://doi.org/10.4208/jams.052511.070411a

Journal of Atomic and Molecular Sciences, Vol. 3 (2012), Iss. 3 : pp. 187–196

Published online:    2012-01

AMS Subject Headings:    Global Science Press

Copyright:    COPYRIGHT: © Global Science Press

Pages:    10

Keywords:    density functional theory zirconium oxide clusters HOMO-LUMO.

Author Details

Neeraj Misra

Apoorva Dwivedi

Anoop Kumar Pandey

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