Electronic structure and rebonding in the onion-like As@Ni12@As20 cluster
Materials Science
2009-11-10 v2 Atomic and Molecular Clusters
Abstract
We present the first ab initio study of the geometry, electronic structure, charged states, bonding and vibrational modes of the recently synthesized fullerene-like As@Ni12@As20 cluster which has icosahedral point symmetry [Science, 300, 778 (2003)]. We show that the molecule is vibrationally stable and will be electronically most stable in its -3 oxidation state in the condensed phase and in -2 state in the gas phase. We examine the bonding in this unusually structured molecule from charge transfer between atoms, infrared and Raman spectra, and charge density isosurfaces.
Cite
@article{arxiv.cond-mat/0306301,
title = {Electronic structure and rebonding in the onion-like As@Ni12@As20 cluster},
author = {Tunna Baruah and Rajendra R. Zope and Steven L. Richardson and Mark R. Pederson and ;},
journal= {arXiv preprint arXiv:cond-mat/0306301},
year = {2009}
}
Comments
5 pages, revised version to appear in Physical Review B Rapid Communication