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• W2008518929 abstract "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+ n H 2 )@C 115 were found to be stable and endothermic. Moreover, the increasing number of hydrogen molecules seemed to be stabilizing." @default.
• W2008518929 created "2016-06-24" @default.
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• W2008518929 date "2005-04-01" @default.
• W2008518929 modified "2023-09-26" @default.
• W2008518929 title "Hydrogen storage capacity of Mg@C120 system" @default.
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• W2008518929 doi "https://doi.org/10.1016/j.theochem.2004.12.037" @default.
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