2003/06/30 by Tunna Baruah, Rajendra R. Zope, Steven L. Richardson +2 · 1 citation
Chemistry · Earth and Planetary Sciences · Physics and Astronomy · #Advanced Chemical Physics Studies #Fullerene Chemistry and Applications #High-pressure geophysics and materials #cond-mat.mtrl-sci #physics.atm-clus
paper · pdf · doi:10.1103/physrevb.68.241404
5 pages, revised version to appear in Physical Review B Rapid Communication
arxiv created 2003/11/18 · openalex publication_date 2003/12/23 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
We present the ab initiostudy 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 [M. J. Moses, J. C. Fettinger, and B. W. Eichhorn, Science, 300, 778 (2003)]. We show that the molecule is vibrationally stable and will be electronically most stable in its \ensuremath-3 oxidation state in the condensed phase and in \ensuremath-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.