Hydrogen storage capacity of Be@C-115 system


Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.723, pp.105-110, 2005 (Journal Indexed in SCI) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 723
  • Publication Date: 2005
  • Doi Number: 10.1016/j.theochem.2005.02.036
  • Title of Journal : JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Page Numbers: pp.105-110

Abstract

Semiempirical quantum chemical analysis of a Be doped single-walled, semicapped, armchair type nanotube, Be@C-115, was achieved at the level of PM3 (RHF) type calculations for some of its quantum chemical properties and hydrogen storage capacity. The Be@C-115 system was found to be capable of storing 1-5 hydrogen molecules as endohedral dopant(s), whereas the sixth hydrogen molecule was expelled out. All the structures, (Be+nH(2))@C-115 were found to be stable and endothermic. Moreover, the increasing number of hydrogen molecules seemed to be stabilizing. (c) 2005 Elsevier B.V. All rights reserved.