Hydrogen Storage on Calcium-Coated Toroidal Carbon Nanostructure C120 modeled with Density Functional Theory
Ab initio density functional calculations are performed for a toroidal carbon C 120 nanostructure doped with one to ten calcium atoms bonded to its outer surface. The calculations are based on DFT with the generalized gradient approximation PW91 (Perdew and Wang) as implemented in the Materials Stud...
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| Veröffentlicht in: | Revista Mexicana de Física |
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| Hauptverfasser: | , , , |
| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
Sociedad Mexicana de Física A.C.
2013
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| Schlagworte: | |
| Online-Zugang: | https://www.redalyc.org/articulo.oa?id=57030970021 |
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