Substitutional doping of B, Al and N in C-60 structure

Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.593, pp.149-153, 2002 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 593
  • Publication Date: 2002
  • Doi Number: 10.1016/s0166-1280(02)00313-5
  • Journal Name: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.149-153
  • Keywords: substitutional doping, fullerenes, C-60, BC59, AIC(59), NC59, PHASE-TRANSITIONS, FULLERENE C-60
  • Middle East Technical University Affiliated: No

Abstract

Substitutional doping of B, Al and N atoms in C-60 skeleton are investigated by using AMI (UHF) type semiempirical quantum chemical calculations. Energetically they are all stable but highly endothermic structures. However, the size of Al atom may be a considerable drawback. (C) 2002 Elsevier Science B.V. All rights reserved.