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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
Main Authors: Svane, Katrine L., Bristow, Jessica K., Gale, Julian D., Walsh, Aron
Formato: Artigo
Idioma:Inglês
Publicado: Royal Society of Chemistry 2018
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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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