Metal atom endohedrally doped C-20 cage structure: (X@C-20; X = Ni, Fe, Co)


Erkoc S.

INTERNATIONAL JOURNAL OF MODERN PHYSICS C, vol.16, no.10, pp.1553-1560, 2005 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 16 Issue: 10
  • Publication Date: 2005
  • Doi Number: 10.1142/s0129183105008138
  • Title of Journal : INTERNATIONAL JOURNAL OF MODERN PHYSICS C
  • Page Numbers: pp.1553-1560
  • Keywords: endofullerene, doped C-20, molecular-mechanics method, semi-empirical PM3 method, density functional theory method, FULLERENE, DENSITY, EXCHANGE

Abstract

The C-20 cage structure (X@C-20; X = Fe, Co, Ni) endohedrally doped with a metal atom has been investigated theoretically by performing molecular-mechanics optimizations, and semi-empirical PM3 level and density functional theory B3LYP/6-31G* level calculations within UHF formalism. Calculations have been performed with different spin configurations for the neutral systems.