APS » PROLA » Phys. Rev. B » Volume 68 » Issue 24
< Previous article | Next article >

Phys. Rev. B 68, 241404 (2003) [4 pages]

Electronic structure and rebonding in the onionlike As@Ni12@As20 cluster

Download: PDF (211 kB) or Buy this Article (Use Article Pack) Export: BibTeX or EndNote (RIS)

Tunna Baruah1,4, Rajendra R. Zope2, Steven L. Richardson3,4, and Mark R. Pederson4
1Department of Physics, Georgetown University, Washington, DC 20057, USA
2School of Computational Sciences, George Mason University, Fairfax, Virginia 22030, USA
3Department of Electrical Engineering and Materials Science Research Center, Howard University, School of Engineering, Washington, DC 20059, USA
4Center for Computational Materials Science, Naval Research Laboratory, Washington, DC 20375-5345, USA

Rapid Communication Received 19 August 2003; published 23 December 2003

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 -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.


©2003 The American Physical Society

URL: http://link.aps.org/doi/10.1103/PhysRevB.68.241404
DOI: 10.1103/PhysRevB.68.241404
PACS: 36.40.Cg, 36.40.Mr, 36.40.Qv

[ Abstract  |  Previous article  |  Next article  |  Issue 24 ]