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


Erkoc S.

INTERNATIONAL JOURNAL OF MODERN PHYSICS C, cilt.16, ss.1553-1560, 2005 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 16 Konu: 10
  • Basım Tarihi: 2005
  • Doi Numarası: 10.1142/s0129183105008138
  • Dergi Adı: INTERNATIONAL JOURNAL OF MODERN PHYSICS C
  • Sayfa Sayıları: ss.1553-1560

Özet

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.