AM1 treatment of (Li+nH(2))(n=0-5)@C-60 systems


Turker L.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, vol.28, no.2, pp.223-228, 2003 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 28 Issue: 2
  • Publication Date: 2003
  • Doi Number: 10.1016/s0360-3199(02)00051-4
  • Title of Journal : INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
  • Page Numbers: pp.223-228

Abstract

AM1 (unrestricted Hartree-Fock) type semiempirical calculations have been carried out on (Li + nH(2))@C-60 systems having n=0-5. The results predict that these composite structures should be endothermic but stable systems. The Li atom interacts with pi-skeleton of the C-60 structure. The hydrogens inserted into Li@C-60 cage also undergo some interaction. (C) 2002 International Association for Hydrogen Energy. Published by Elsevier Science Ltd. All rights reserved.