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Hydrogen storage capability of carbon nanotube Be@C120 |
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| Authors: | Lemi Tü rker, Inci Eroglu, Meral Yü cel,Ufuk Gü ndü z |
| Affiliation: | a Department of Chemistry, Middle East Technical University, Ankara 06531, Turkey b Department of Chemical Engineering, Middle East Technical University, Ankara 06531, Turkey c Department of Biology, Middle East Technical University, Ankara 06531, Turkey |
| Abstract: | PM3 (RHF) type semiempirical quantum chemical calculations have been carried out on (nH2+Be)@C120 systems where C120 is a capped tube and n15. The results indicate that all these systems are stable but endothermic in nature. (7H2+Be)@C120 system has the lowest heat of formation value. |
| Keywords: | Hydrogen storage Nanotubes Endohedral doping Beryllium Hydrogen PM3 calculations |
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