Substitutional doping of B, Al and N in C-60 structure
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.593, pp.149-153, 2002 (SCI-Expanded, Scopus)
- 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.