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Vacancy defect configurations in the metal– organic framework UiO-66: energetics and electronic structure

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Title: Vacancy defect configurations in the metal– organic framework UiO-66: energetics and electronic structure
Authors: Svane, K
Bristow, J
Gale, J
Walsh, A
Item Type: Journal Article
Abstract: 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.
Issue Date: 24-Apr-2018
Date of Acceptance: 6-Mar-2018
URI: http://hdl.handle.net/10044/1/59045
DOI: https://dx.doi.org/10.1039/c7ta11155j
ISSN: 2050-7496
Publisher: Royal Society of Chemistry
Start Page: 8507
End Page: 8513
Journal / Book Title: Journal of Materials Chemistry A
Volume: 6
Copyright Statement: © The Royal Society of Chemistry 2018. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence (https://creativecommons.org/licenses/by/3.0/)
Sponsor/Funder: The Royal Society
Funder's Grant Number: UF150657
Publication Status: Published
Online Publication Date: 2018-04-24
Appears in Collections:Materials
Faculty of Engineering