Explaining the mechanical mechanisms of zeolitic metal-organic frameworks: revealing auxeticity and anomalous elasticity
The comprehensive elastic properties of Zeolitic Imidazolate Frameworks (ZIF-1 to ZIF-4) have been computed using density functional theory (DFT). We employed the periodic CRYSTAL14 code to calculate the single-crystal elastic coefficients (Cij) at the B3LYP level of theory. While the chemical compo...
| Główni autorzy: | , |
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| Format: | Journal article |
| Język: | English |
| Wydane: |
Royal Society of Chemistry
2015
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