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Electronic structure and rebonding in the onion-like As@Ni12@As20 cluster | | Tunna Baruah
; Rajendra R. Zope
; Steven L. Richardson
; Mark R. Pederson ;
; | | Date: |
11 Jun 2003 | | Subject: | Materials Science; Atomic and Molecular Clusters | cond-mat.mtrl-sci physics.atm-clus | | Affiliation: | 1,2), Rajendra R. Zope , Steven L. Richardson (2,4), and Mark R. Pederson ; (Georgetown University, Naval Research Laboratory, George Mason University, Howard University | | 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. | | Source: | arXiv, cond-mat/0306301 | | Services: | Forum | Review | PDF | Favorites | |
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