Issue 28, 2014

Computational screening of structural and compositional factors for electrically conductive coordination polymers

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.

Graphical abstract: Computational screening of structural and compositional factors for electrically conductive coordination polymers

Supplementary files

Article information

Article type
Paper
Submitted
02 Jan 2014
Accepted
14 Feb 2014
First published
14 Feb 2014
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2014,16, 14463-14472

Author version available

Computational screening of structural and compositional factors for electrically conductive coordination polymers

D. Tiana, C. H. Hendon, A. Walsh and T. P. Vaid, Phys. Chem. Chem. Phys., 2014, 16, 14463 DOI: 10.1039/C4CP00008K

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