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

Davide Tiana, Christopher H. Hendon, Aron Walsh, Thomas Vaid

Research output: Contribution to journalArticle

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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.
LanguageEnglish
Pages14463-14472
Number of pages10
JournalPhysical Chemistry Chemical Physics
Volume16
Issue number28
Early online date14 Feb 2014
DOIs
StatusPublished - 28 Jul 2014

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coordination polymers
Screening
Polymers
screening
Metals
Hybrid materials
Inorganic Chemicals
metals
Organic Chemicals
conduction
Conductive materials
Organic polymers
Functional materials
Density functional theory
communication
density functional theory
orbitals
energy
Communication
polymers

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Computational screening of structural and compositional factors for electrically conductive coordination polymers. / Tiana, Davide; Hendon, Christopher H.; Walsh, Aron; Vaid, Thomas.

In: Physical Chemistry Chemical Physics , Vol. 16, No. 28, 28.07.2014, p. 14463-14472.

Research output: Contribution to journalArticle

Tiana, Davide ; Hendon, Christopher H. ; Walsh, Aron ; Vaid, Thomas. / Computational screening of structural and compositional factors for electrically conductive coordination polymers. In: Physical Chemistry Chemical Physics . 2014 ; Vol. 16, No. 28. pp. 14463-14472.
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