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

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dc.contributor.author Tiana, Davide
dc.contributor.author Hendon, Christopher H.
dc.contributor.author Walsh, Aron
dc.contributor.author Vaid, Thomas P.
dc.date.accessioned 2018-07-05T11:46:32Z
dc.date.available 2018-07-05T11:46:32Z
dc.date.issued 2014-01
dc.identifier.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 en
dc.identifier.volume 16 en
dc.identifier.startpage 14463 en
dc.identifier.endpage 14472 en
dc.identifier.issn 1463-9076
dc.identifier.uri http://hdl.handle.net/10468/6417
dc.identifier.doi 10.1039/c4cp00008k
dc.description.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. en
dc.format.mimetype application/pdf en
dc.language.iso en en
dc.publisher Royal Society of Chemistry (RSC) en
dc.relation.uri http://pubs.rsc.org/en/content/articlepdf/2014/cp/c4cp00008k
dc.rights © The Royal Society of Chemistry 2014. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence en
dc.rights.uri https://creativecommons.org/licenses/by/3.0/ en
dc.subject Metal-organic framework en
dc.subject Generalized gradient approximation en
dc.subject Tetrathiolato polymers en
dc.subject Optical-properties en
dc.subject II-VI en
dc.subject Chemistry en
dc.subject Design en
dc.subject Ligand en
dc.subject Polymorphs en
dc.subject Transition en
dc.title Computational screening of structural and compositional factors for electrically conductive coordination polymers en
dc.type Article (peer-reviewed) en
dc.internal.authorcontactother Davide Tiana, Chemistry, University College Cork, Cork, Ireland. +353-21-490-3000 Email: davide.tiana@ucc.ie en
dc.internal.availability Full text available en
dc.date.updated 2018-07-03T11:20:18Z
dc.description.version Published Version en
dc.internal.rssid 390926605
dc.internal.wokid WOS:000338442900013
dc.contributor.funder European Research Council en
dc.contributor.funder Seventh Framework Programme en
dc.contributor.funder Royal Society en
dc.contributor.funder Engineering and Physical Sciences Research Council en
dc.description.status Peer reviewed en
dc.identifier.journaltitle Physical Chemistry Chemical Physics en
dc.internal.copyrightchecked No !!CORA!! en
dc.internal.licenseacceptance Yes en
dc.internal.IRISemailaddress davide.tiana@ucc.ie en
dc.relation.project info:eu-repo/grantAgreement/EC/FP7::SP2::ERC/277757/EU/Hybrid Semiconductors: Design Principles and Material Applications/HYBRIDS en
dc.relation.project Royal Society (University Research Fellowship); en
dc.relation.project info:eu-repo/grantAgreement/RCUK/EPSRC/EP/K016288/1/GB/Energy Materials: Computational Solutions/ en
dc.relation.project info:eu-repo/grantAgreement/RCUK/EPSRC/EP/F067496/1/GB/Modelling of Advanced Functional Materials using Terascale Computing/ en


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© The Royal Society of Chemistry 2014. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence Except where otherwise noted, this item's license is described as © The Royal Society of Chemistry 2014. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence
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