Substitutionally B, N and P doped C-80 - an AM1 study


Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.638, pp.63-67, 2003 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 638
  • Publication Date: 2003
  • Doi Number: 10.1016/s0166-1280(03)00543-8
  • Title of Journal : JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Page Numbers: pp.63-67

Abstract

Substitutionally B, N and P doped C-80, namely BC79, NC79 and PC79 were subjected to AM I (unrestricted Hartree-Fock) type semiempirical quantum chemical treatment. The stabilities of the structures, the molecular orbital energies and some physicochemical properties were considered. (C) 2003 Elsevier B.V. All rights reserved.