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

Simple item page
dc.contributor.authorTiana, Davide
dc.contributor.authorHendon, Christopher H.
dc.contributor.authorWalsh, Aron
dc.contributor.authorVaid, Thomas P.
dc.contributor.funderEuropean Research Councilen
dc.contributor.funderSeventh Framework Programmeen
dc.contributor.funderRoyal Societyen
dc.contributor.funderEngineering and Physical Sciences Research Councilen
dc.date.accessioned2018-07-05T11:46:32Z
dc.date.available2018-07-05T11:46:32Z
dc.date.issued2014-01
dc.date.updated2018-07-03T11:20:18Z
dc.description.abstractThe 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.description.statusPeer revieweden
dc.description.versionPublished Versionen
dc.format.mimetypeapplication/pdfen
dc.identifier.citationTiana, 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/c4cp00008ken
dc.identifier.doi10.1039/c4cp00008k
dc.identifier.endpage14472en
dc.identifier.issn1463-9076
dc.identifier.journaltitlePhysical Chemistry Chemical Physicsen
dc.identifier.startpage14463en
dc.identifier.urihttps://hdl.handle.net/10468/6417
dc.identifier.volume16en
dc.language.isoenen
dc.publisherRoyal Society of Chemistry (RSC)en
dc.relation.projectinfo:eu-repo/grantAgreement/EC/FP7::SP2::ERC/277757/EU/Hybrid Semiconductors: Design Principles and Material Applications/HYBRIDSen
dc.relation.projectRoyal Society (University Research Fellowship);en
dc.relation.projectinfo:eu-repo/grantAgreement/RCUK/EPSRC/EP/K016288/1/GB/Energy Materials: Computational Solutions/en
dc.relation.projectinfo:eu-repo/grantAgreement/RCUK/EPSRC/EP/F067496/1/GB/Modelling of Advanced Functional Materials using Terascale Computing/en
dc.relation.urihttp://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 Licenceen
dc.rights.urihttps://creativecommons.org/licenses/by/3.0/en
dc.subjectMetal-organic frameworken
dc.subjectGeneralized gradient approximationen
dc.subjectTetrathiolato polymersen
dc.subjectOptical-propertiesen
dc.subjectII-VIen
dc.subjectChemistryen
dc.subjectDesignen
dc.subjectLiganden
dc.subjectPolymorphsen
dc.subjectTransitionen
dc.titleComputational screening of structural and compositional factors for electrically conductive coordination polymersen
dc.typeArticle (peer-reviewed)en
Files
Original bundle
Now showing 1 - 2 of 2
Thumbnail Image
Name:
c4cp00008k.pdf
Size:
2.25 MB
Format:
Adobe Portable Document Format
Description:
Published version
Download
Thumbnail Image
Name:
c4cp00008k1.pdf
Size:
154.65 KB
Format:
Adobe Portable Document Format
Description:
Supporting Information
Download
License bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
license.txt
Size:
2.71 KB
Format:
Item-specific license agreed upon to submission
Description:
Download
Collections
Chemistry - Journal Articles