Endohedrally Be, C, Si and Ge doped C-80 - AM1 treatment


Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.626, pp.203-207, 2003 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 626
  • Publication Date: 2003
  • Doi Number: 10.1016/s0166-1280(03)00084-8
  • Title of Journal : JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Page Numbers: pp.203-207

Abstract

M@C-80 type C-80 structure endohedrally doped with Be, C, Si and Ge atoms were subjected to AMI (RHF) type quantum chemical studies. All the structures are expected to be stable but highly endothermic. However, Ge atom seems to be quite a potent dopant to stabilize C-80 cage. Some calculated properties of the structures are presented as well. (C) 2003 Elsevier Science B.V. All rights reserved.