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

Turker L.

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

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 593
  • Basım Tarihi: 2002
  • Doi Numarası: 10.1016/s0166-1280(02)00313-5
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.149-153
  • Anahtar Kelimeler: substitutional doping, fullerenes, C-60, BC59, AIC(59), NC59, PHASE-TRANSITIONS, FULLERENE C-60
  • Orta Doğu Teknik Üniversitesi Adresli: Hayır

Özet

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.