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