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

Erkoc S., Turker L.

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

  • Publication Type: Article / Article
  • Volume: 640
  • Publication Date: 2003
  • Doi Number: 10.1016/s0166-1280(03)00601-8
  • Journal Name: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.57-61
  • Keywords: endofullerene, doped C-60, ammonia deposition, semi-empirical calculation, PM3 method
  • Middle East Technical University Affiliated: No

Abstract

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.