Electronic structure and rebonding in the onion-like As@Ni12@As20 cluster
arXiv:cond-mat/0306301 · doi:10.1103/PhysRevB.68.241404
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.
arXiv comment5 pages, revised version to appear in Physical Review B Rapid Communication