Endohedral zinc doped Si-60 - AM1 treatment

Turker L.

ACH-MODELS IN CHEMISTRY, vol.137, no.4, pp.511-517, 2000 (SCI-Expanded) identifier

  • Publication Type: Article / Article
  • Volume: 137 Issue: 4
  • Publication Date: 2000
  • Journal Name: ACH-MODELS IN CHEMISTRY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED)
  • Page Numbers: pp.511-517
  • Middle East Technical University Affiliated: No

Abstract

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.