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


Reference:

Tiana, D., Hendon, C. H., Walsh, A. and Vaid, T., 2014. Computational screening of structural and compositional factors for electrically conductive coordination polymers. Physical Chemistry Chemical Physics, 16 (28), pp. 14463-14472.

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    Official URL:

    http://dx.doi.org/10.1039/c4cp00008k

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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.

    Details

    Item Type Articles
    CreatorsTiana, D., Hendon, C. H., Walsh, A. and Vaid, T.
    DOI10.1039/c4cp00008k
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    URLURL Type
    http://www.scopus.com/inward/record.url?scp=84903522300&partnerID=8YFLogxKUNSPECIFIED
    DepartmentsFaculty of Science > Chemistry
    Research CentresCentre for Sustainable Chemical Technologies
    Publisher Statementpccp2014.pdf: This article is licensed under a Creative Commons Attribution 3.0 Unported Licence
    RefereedYes
    StatusPublished
    ID Code40166

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