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dc.contributor.authorShi, Hongbo
dc.contributor.authorKoskinen, Pekka
dc.contributor.authorRamasubramaniam, Ashwin
dc.date.accessioned2017-06-29T05:46:17Z
dc.date.available2018-03-07T22:45:06Z
dc.date.issued2017
dc.identifier.citationShi, H., Koskinen, P., & Ramasubramaniam, A. (2017). A Self-Consistent Charge Density-Functional Tight-Binding Parameterization for Pt-Ru Alloys. <i>Journal of Physical Chemistry A</i>, <i>121</i>(12), 2497-2502. <a href="https://doi.org/10.1021/acs.jpca.7b00701" target="_blank">https://doi.org/10.1021/acs.jpca.7b00701</a>
dc.identifier.otherCONVID_26895787
dc.identifier.otherTUTKAID_73190
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/54708
dc.description.abstractWe present a self-consistent charge density-functional tight-binding (SCC-DFTB) parametrization for PtRu alloys, which is developed by employing a training set of alloy cluster energies and forces obtained from Kohn–Sham density-functional theory (DFT) calculations. Extensive simulations of a testing set of PtRu alloy nanoclusters show that this SCC-DFTB scheme is capable of capturing cluster formation energies with high accuracy relative to DFT calculations. The new SCC-DFTB parametrization is employed within a genetic algorithm to search for global minima of PtRu clusters in the range of 13–81 atoms and the emergence of Ru-core/Pt-shell structures at intermediate alloy compositions, consistent with known results, is systematically demonstrated. Our new SCC-DFTB parametrization enables computationally inexpensive and accurate modeling of Pt–Ru clusters that are among the best-performing catalysts in numerous energy applications.
dc.language.isoeng
dc.publisherAmerican Chemical Society
dc.relation.ispartofseriesJournal of Physical Chemistry A
dc.subject.othernanohiukkaset
dc.subject.othertiheysfunktionaaliteoria
dc.subject.otherplatina
dc.subject.othermetalliseokset
dc.subject.othernanoparticles
dc.subject.otherdensity functional theory
dc.subject.otherplatinum
dc.subject.otheralloys
dc.titleA Self-Consistent Charge Density-Functional Tight-Binding Parameterization for Pt-Ru Alloys
dc.typearticle
dc.identifier.urnURN:NBN:fi:jyu-201706152909
dc.contributor.laitosFysiikan laitosfi
dc.contributor.laitosDepartment of Physicsen
dc.type.urihttp://purl.org/eprint/type/JournalArticle
dc.date.updated2017-06-15T12:15:03Z
jyx.noteAddition/Correction to this article please see: Journal of Physical Chemistry A; DOI: 10.1021/acs.jpca.8b02894
jyx.note.urihttp://dx.doi.org/10.1021/acs.jpca.8b02894
dc.type.coarjournal article
dc.description.reviewstatuspeerReviewed
dc.format.pagerange2497-2502
dc.relation.issn1089-5639
dc.relation.numberinseries12
dc.relation.volume121
dc.type.versionacceptedVersion
dc.rights.copyright© 2017 American Chemical Society. This is a final draft version of an article whose final and definitive form has been published by ACS. Published in this repository with the kind permission of the publisher.
dc.rights.accesslevelopenAccessfi
dc.subject.ysonanohiukkaset
dc.subject.ysotiheysfunktionaaliteoria
dc.subject.ysoplatina
dc.subject.ysometalliseokset
jyx.subject.urihttp://www.yso.fi/onto/yso/p23451
jyx.subject.urihttp://www.yso.fi/onto/yso/p28852
jyx.subject.urihttp://www.yso.fi/onto/yso/p12535
jyx.subject.urihttp://www.yso.fi/onto/yso/p4519
dc.relation.doi10.1021/acs.jpca.7b00701


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