Structural and electronic properties of endofullerenes X@C-60


Erkoc S. , Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.634, pp.195-199, 2003 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 634
  • Publication Date: 2003
  • Doi Number: 10.1016/s0166-1280(03)00343-9
  • Title of Journal : JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Page Numbers: pp.195-199

Abstract

Structural and electronic properties of certain endohedrally doped C-60 has been investigated by performing semi-empirical molecular orbital calculation at PM3 level within RHF formalism. Hydrogenated B, C, N, Al, Si, and P atoms have been put into C-60 as dopant. Hydrogenated aluminum dopant decreases the binding energy of fullerene, on the contrary it increases the heat of formation of the system. Furthermore hydrogenated aluminum and phosphorus dopants reduce the frontier molecular orbital energy gap of the system. Negative charge accumulation takes place on dopants in all the cases without generating the dipole moment. The endofullerenes, (MHn)@C-60, have been found to be stable but endothermic. (C) 2003 Elsevier B.V. All rights reserved.