Theoretical assessment of the elastic constants and hydrogen storage capacity of some metal-organic framework materials
Metal-organic frameworks (MOFs) are promising materials for applications such as separation, catalysis, and gas storage. A key indicator of their structural stability is the shear modulus. By density functional theory calculations in a 106-atom supercell, under the local density approximation, we fi...
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| Veröffentlicht in: | The Journal of chemical physics 2006-08, Vol.125 (8), p.084714-084714-8 |
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| Hauptverfasser: | , , |
| Format: | Artikel |
| Sprache: | eng |
| Online-Zugang: | Volltext |
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