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, sa.10, ss.1553-1560, 2005 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 16 Sayı: 10
  • Basım Tarihi: 2005
  • Doi Numarası: 10.1142/s0129183105008138
  • Dergi Adı: INTERNATIONAL JOURNAL OF MODERN PHYSICS C
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.1553-1560
  • Anahtar Kelimeler: endofullerene, doped C-20, molecular-mechanics method, semi-empirical PM3 method, density functional theory method, FULLERENE, DENSITY, EXCHANGE
  • Orta Doğu Teknik Üniversitesi Adresli: Hayır

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.