AM 1 treatment of endohedrally hydrogen doped C-56 systems, nH(2)@C-56


Türker L., Gumus S.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.681, pp.21-25, 2004 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 681
  • Publication Date: 2004
  • Doi Number: 10.1016/j.theochem.2004.04.036
  • Journal Name: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.21-25
  • Keywords: C56, hydrogen, hydrogen storage, endohedral doping, AM 1 calculations, ATOMIC PHYSICOCHEMICAL PARAMETERS, DIRECTED QUANTITATIVE STRUCTURE, ADSORPTION STORAGE, CARBON NANOTUBES, AM1, NANOFIBERS, PRESSURE
  • Van Yüzüncü Yıl University Affiliated: No

Abstract

Endohedrally hydrogen doped C-56 systems (nH(2)@C-60, obtained from C-60 structure) have been theoretically investigated at the level of AM 1 (UHF) type quantum chemical treatment. The calculations have indicated that the all structures are stable but endothermic in nature. Also some geometrical and physicochemical properties have been reported. (C) 2004 Elsevier B.V. All rights reserved.