Some physicochemical and electronic properties of C60H2 and Be@C60H2 systems - a theoretical study


Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.593, pp.175-178, 2002 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 593
  • Publication Date: 2002
  • Doi Number: 10.1016/s0166-1280(02)00309-3
  • Title of Journal : JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Page Numbers: pp.175-178

Abstract

Regio and stereoisomers of vicinal C60H2 and Be (C60H2)-C-@ systems are considered within the framework of AM I (SCF) type semiempirical calculations. Some of their physicochemical and electronic properties are reported. In-isomers of (BeC60H2)-C-@ structure after the geometry optimization yields quasi (BeC60H2)-C-@ structure. (C) 2002 Elsevier Science B.V. All rights reserved.