Ammonia deposition in fullerene: (NH3)(n) @C-60

Erkoc S., Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.640, ss.57-61, 2003 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 640
  • Basım Tarihi: 2003
  • Doi Numarası: 10.1016/s0166-1280(03)00601-8
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.57-61
  • Anahtar Kelimeler: endofullerene, doped C-60, ammonia deposition, semi-empirical calculation, PM3 method
  • Orta Doğu Teknik Üniversitesi Adresli: Hayır

Özet

Deposition of ammonia molecules in fullerene has been investigated theoretically by performing semi-empirical molecular orbital calculation at PM3 level within RHF formalism. C-60 cluster has been doped endohedrally by ammonia molecules. Structural and electronic properties of the systems considered have been studied. It has been found that C60 cluster can store at most six ammonia molecules. The ammoniacal endofullerenes, (NH3)(n)@C-60, have been found stable but endothermic. (C) 2003 Elsevier B.V. All rights reserved.