Computational screening of structural and compositional factors for electrically conductive coordination polymers
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Date
2014-01
Authors
Tiana, Davide
Hendon, Christopher H.
Walsh, Aron
Vaid, Thomas P.
Journal Title
Journal ISSN
Volume Title
Publisher
Royal Society of Chemistry (RSC)
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Abstract
The combination of organic and inorganic chemical building blocks to form metal-organic frameworks (MOFs) offers opportunities for producing functional materials suitable for energy generation, storage and conversion. However, such applications rely on robust electron transport and the design of conductive hybrid materials is still in its infancy. Here we apply density functional theory to assess the important structural and compositional factors for forming conducting MOFs. We focus on 1D metal-organic polymers as a model system and assess the choice of organic, inorganic and linking units. The results demonstrate that electronic communication is sensitive to the energy and symmetry of the frontier orbitals associated with the organic and inorganic building blocks and offers guidance on how to optimise electrical conduction in hybrid materials.
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Keywords
Metal-organic framework , Generalized gradient approximation , Tetrathiolato polymers , Optical-properties , II-VI , Chemistry , Design , Ligand , Polymorphs , Transition
Citation
Tiana, D., Hendon, C. H., Walsh, A. and Vaid, T. P. (2014) 'Computational screening of structural and compositional factors for electrically conductive coordination polymers', Physical Chemistry Chemical Physics, 16(28), pp. 14463-14472. doi: 10.1039/c4cp00008k