Endohedrally Be, C, Si and Ge doped C-80 - AM1 treatment


Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.626, ss.203-207, 2003 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 626
  • Basım Tarihi: 2003
  • Doi Numarası: 10.1016/s0166-1280(03)00084-8
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Sayfa Sayıları: ss.203-207

Özet

M@C-80 type C-80 structure endohedrally doped with Be, C, Si and Ge atoms were subjected to AMI (RHF) type quantum chemical studies. All the structures are expected to be stable but highly endothermic. However, Ge atom seems to be quite a potent dopant to stabilize C-80 cage. Some calculated properties of the structures are presented as well. (C) 2003 Elsevier Science B.V. All rights reserved.