Electronic structure and rebonding in the onion-like As@Ni12@As20 cluster

Details Electronic structure and rebonding in the onion-like As@Ni12@As20 cluster Electronic structure and rebonding in the onion-like As@Ni12@As20 cluster

2003-06-11

arxiv.org/abs/cond-mat/0306301v2

Physics

Condensed Matter

Materials Science

5 pages, revised version to appear in Physical Review B Rapid Communication

Scientific paper

10.1103/PhysRevB.68.241404

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.

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