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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·;
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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.

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Tunna Baruah, Rajendra R. Zope, Steven L. Richardson, Mark R. Pederson, ;. 2003-11-18. Electronic structure and rebonding in the onion-like As@Ni12@As20 cluster. https://doi.org/10.1103/physrevb.68.241404

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