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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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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:
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
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author Svane, Katrine L.
Bristow, Jessica K.
Gale, Julian D.
Walsh, Aron
author_facet Svane, Katrine L.
Bristow, Jessica K.
Gale, Julian D.
Walsh, Aron
author_sort Svane, Katrine L.
collection PubMed
description 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 compensation. Our results show that the preference for missing metal clusters or missing linker defects depends on the charge compensation as well as the overall concentration of defects in the crystal. Both regimes can be experimentally accessible depending on the synthesis conditions. We investigate the electronic structure of the different types of defects, showing that, despite some changes in the localisation of the frontier orbitals, the electronic energy levels are only weakly affected by the presence of point defects.
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spelling pubmed-60035462018-07-11 Vacancy defect configurations in the metal–organic framework UiO-66: energetics and electronic structure Svane, Katrine L. Bristow, Jessica K. Gale, Julian D. Walsh, Aron J Mater Chem A Mater Chemistry 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 compensation. Our results show that the preference for missing metal clusters or missing linker defects depends on the charge compensation as well as the overall concentration of defects in the crystal. Both regimes can be experimentally accessible depending on the synthesis conditions. We investigate the electronic structure of the different types of defects, showing that, despite some changes in the localisation of the frontier orbitals, the electronic energy levels are only weakly affected by the presence of point defects. Royal Society of Chemistry 2018-05-14 2018-04-24 /pmc/articles/PMC6003546/ /pubmed/30009026 http://dx.doi.org/10.1039/c7ta11155j Text en This journal is © The Royal Society of Chemistry 2018 http://creativecommons.org/licenses/by/3.0/ This article is freely available. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence (CC BY 3.0)
spellingShingle Chemistry
Svane, Katrine L.
Bristow, Jessica K.
Gale, Julian D.
Walsh, Aron
Vacancy defect configurations in the metal–organic framework UiO-66: energetics and electronic structure
title Vacancy defect configurations in the metal–organic framework UiO-66: energetics and electronic structure
title_full Vacancy defect configurations in the metal–organic framework UiO-66: energetics and electronic structure
title_fullStr Vacancy defect configurations in the metal–organic framework UiO-66: energetics and electronic structure
title_full_unstemmed Vacancy defect configurations in the metal–organic framework UiO-66: energetics and electronic structure
title_short Vacancy defect configurations in the metal–organic framework UiO-66: energetics and electronic structure
title_sort vacancy defect configurations in the metal–organic framework uio-66: energetics and electronic structure
topic Chemistry
url 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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