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 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 681
  • Publication Date: 2004
  • Doi Number: 10.1016/j.theochem.2004.04.036
  • Title of Journal : JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • 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

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.