AM1 treatment of (Be plus nH(2)) @C-70 systems


Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.668, pp.225-228, 2004 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 668
  • Publication Date: 2004
  • Doi Number: 10.1016/j.theochem.2003.10.063
  • Title of Journal : JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Page Numbers: pp.225-228
  • Keywords: C-70, endohedral doping, endohedral substitution, be, fullerenes, hydrogen, HYDROGEN STORAGE, ADSORPTION STORAGE, CARBON, PRESSURE

Abstract

AM1 type semiempirical quantum chemical calculations at the level of restricted Hartree-Fock approach have been performed on endohedrally Be and various numbers of hydrogen doped C-70 system. The results indicate that (Be + nH(2))@C-70 (0 less than or equal to n less than or equal to 10) structures are stable and highly endothermic in nature. Moreover, interactions between the endohedral substituents and the cage are weak. (C) 2004 Elsevier B.V. All rights reserved.