Hydrogen storage capacity of Be@C-115 system

Turker L.

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


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.