Article ID Journal Published Year Pages File Type
9591705 Journal of Molecular Structure: THEOCHEM 2005 6 Pages PDF
Abstract
Semiempirical quantum chemical analysis of a Be doped single-walled, semicapped, armchair type nanotube, Be@C115, was achieved at the level of PM3 (RHF) type calculations for some of its quantum chemical properties and hydrogen storage capacity. The Be@C115 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+nH2)@C115 were found to be stable and endothermic. Moreover, the increasing number of hydrogen molecules seemed to be stabilizing.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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