AM1 treatment of some C60H2 and Be@C60H2 systems


Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.588, pp.139-143, 2002 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 588
  • Publication Date: 2002
  • Doi Number: 10.1016/s0166-1280(02)00166-5
  • Title of Journal : JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Page Numbers: pp.139-143

Abstract

Vicinally hydrogenated C-60 and endohedrally beryllium-doped vicinally hydrogenated C-60 structures are considered within the framework of AM1(SCF) type semiempirical calculations. The regioisomers and stereoisomers of the hydrogenated products are compared from thermodynamic point of view. Endohedrally beryllium-atom doping has been found stable for C60H2 systems having hydrogens inside the cage. (C) 2002 Elsevier Science B.V. All rights reserved.