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The Atomic Structure and Mechanical Properties of ZIF-4 under High Pressure: Ab Initio Calculations
The effects of pressure on the structural and electronic properties and the ionic configuration of ZIF-4 were investigated through the first-principles method based on the density functional theory. The elastic properties, including the isotropic bulk modulus K, shear modulus G, Young’s modulus E, a...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
MDPI
2022
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9821817/ https://www.ncbi.nlm.nih.gov/pubmed/36615217 http://dx.doi.org/10.3390/molecules28010022 |