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Electronic structure and rebonding in the onion-like As@Ni_12@As_20 cluster
Phsyical Review B (Rapid communication) (2007)
  • Tunna Baruah, UTEP

We present the first ab-init 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 trannsfer between atoms, infrared and Raman spectra, and charge density isosurfaces.

  • icosahedral cage,
  • electronic structure
Publication Date
October 10, 2007
Citation Information
Tunna Baruah. "Electronic structure and rebonding in the onion-like As@Ni_12@As_20 cluster" Phsyical Review B (Rapid communication) (2007)
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