Hydrogen storage capacity of Be@C-115 system

Date

2005-05-20

Author

Türker, Burhan Lemi

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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.

Subject Keywords

Physical and Theoretical Chemistry, Biochemistry, Condensed Matter Physics

URI

https://hdl.handle.net/11511/62299

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/j.theochem.2005.02.036

Collections

Department of Chemistry, Article

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Citation Formats

B. L. Türker, “Hydrogen storage capacity of Be@C-115 system,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 105–110, 2005, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62299.