PM3 treatment of some endohedrally Se and H-2 doped C-60 systems


Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.717, pp.5-8, 2005 (Peer-Reviewed Journal) identifier identifier

  • Publication Type: Article / Article
  • Volume: 717
  • Publication Date: 2005
  • Doi Number: 10.1016/j.theochem.2004.09.030
  • Journal Name: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Journal Indexes: Science Citation Index Expanded, Scopus
  • Page Numbers: pp.5-8

Abstract

Certain endohedrally Se and hydrogen doped C-60 systems, (Se + nH(2)) @ C-60 have been quantum chemically investigated by using PM3 method at the level of RHF approach. The composite structures are found to be stable but endothermic in nature. The Se@C-60 system is found to be unable to accommodate more than nine hydrogen molecules. (c) 2004 Elsevier B.V. All rights reserved.