Endohedral zinc doped Si-60 - AM1 treatment

Turker L.

ACH-MODELS IN CHEMISTRY, cilt.137, sa.4, ss.511-517, 2000 (SCI-Expanded) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 137 Sayı: 4
  • Basım Tarihi: 2000
  • Dergi Adı: ACH-MODELS IN CHEMISTRY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED)
  • Sayfa Sayıları: ss.511-517
  • Orta Doğu Teknik Üniversitesi Adresli: Hayır

Özet

Endohedrally Zn and Zn2+ doped Si-60 structures, Zn@Si-60 and Zn2+@Si60, are considered for AM1 type semiempirical molecular orbital treatment at the restricted Hartree-Fock level. The calculations reveal that these structures should be stable but highly endothermic. The dopants, Zn and Zn2+, undergo some interactions with the Si-60 cage causing some geometry distortions and affecting the molecular orbitals.