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Vacancy defect configurations in the metal–organic framework UiO-66: energetics and electronic structure
Vacancy lattice sites in the metal–organic framework UiO-66 are known to have a profound effect on the material properties. Here we use density functional theory to compare the energies of defect arrangements containing missing linkers and missing metal clusters for different choices of charge compe...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Royal Society of Chemistry
2018
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6003546/ https://www.ncbi.nlm.nih.gov/pubmed/30009026 http://dx.doi.org/10.1039/c7ta11155j |