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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...
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| Publicado en: | J Mater Chem A Mater |
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| Main Authors: | , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado: |
Royal Society of Chemistry
2018
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| Assuntos: | |
| Acceso en liña: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6003546/ https://ncbi.nlm.nih.gov/pubmed/30009026 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c7ta11155j |
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