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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Detalles Bibliográficos
Autores principales: Svane, Katrine L., Bristow, Jessica K., Gale, Julian D., Walsh, Aron
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Royal Society of Chemistry 2018
Materias:
Chemistry
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

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6003546/
https://www.ncbi.nlm.nih.gov/pubmed/30009026
http://dx.doi.org/10.1039/c7ta11155j

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