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We present the first ab initio study of the geometry, electronic structure,charged states, bonding and vibrational modes of the recently synthesizedfullerene-like As@Ni12@As20 cluster which has icosahedral point symmetry[Science, 300, 778 (2003)]. We show that the molecule is vibrationally stableand will be electronically most stable in its -3 oxidation state in thecondensed phase and in -2 state in the gas phase. We examine the bonding inthis unusually structured molecule from charge transfer between atoms, infraredand Raman spectra, and charge density isosurfaces.

physical review. b, condensed matter

Electronic structure and rebonding in the onionlike<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi mathvariant="normal">As</mml:mi><mml:mi>@</mml:mi><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Ni</mml:mi></mml:mrow><mml:mrow><mml:mn>12</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mi>@</mml:mi><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">As</mml:mi></mml:mrow><mml:mrow><mml:mn>20</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>…

Electronic structure and rebonding in the onionlikeAs@Ni12@As20…