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

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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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Bibliographic Details
Main Authors:	Svane, K., Bristow, J., Gale, Julian, Walsh, A.
Format:	Journal Article
Published:	R S C Publications 2018
Online Access:	http://hdl.handle.net/20.500.11937/69698

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