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dc.contributor.authorSabooni Asre Hazer, Maryam
dc.contributor.authorMalola, Sami
dc.contributor.authorHäkkinen, Hannu
dc.date.accessioned2022-03-28T09:14:30Z
dc.date.available2022-03-28T09:14:30Z
dc.date.issued2022
dc.identifier.citationSabooni Asre Hazer, M., Malola, S., & Häkkinen, H. (2022). Isomer dynamics of the [Au6(NHC-S)4]2+ nanocluster. <i>Chemical Communications</i>, <i>58</i>(19), 3218-3221. <a href="https://doi.org/10.1039/d2cc00676f" target="_blank">https://doi.org/10.1039/d2cc00676f</a>
dc.identifier.otherCONVID_117405016
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/80404
dc.description.abstractThe use of metal nanoclusters is strongly reliant on their size and configuration; hence, studying the potential isomers of a cluster is extremely beneficial in understanding their performance. In general, the prediction and identification of isomer structures and their properties can be challenging and computationally expensive. Our work describes an investigation to find local isomers for the previously experimentally characterized small gold cluster [Au6(NHC-S)4]2+ protected by bidentate mixed carbene-thiolate ligands. We employ the molecular dynamics simulation method where the interatomic forces are calculated from density functional theory. We find several isomers that are more stable than the isomer corresponding to the experimental crystal structure, as well as a significant impact of the finite-temperature atom dynamics on the electronic structure and optical properties. Our work highlights the growing need to investigate ligand-stabilized metal clusters to uncover isomerism and temperature effects on their properties.en
dc.format.mimetypeapplication/pdf
dc.language.isoeng
dc.publisherRoyal Society of Chemistry
dc.relation.ispartofseriesChemical Communications
dc.rightsCC BY 3.0
dc.titleIsomer dynamics of the [Au6(NHC-S)4]2+ nanocluster
dc.typearticle
dc.identifier.urnURN:NBN:fi:jyu-202203282089
dc.contributor.laitosKemian laitosfi
dc.contributor.laitosFysiikan laitosfi
dc.contributor.laitosDepartment of Chemistryen
dc.contributor.laitosDepartment of Physicsen
dc.contributor.oppiaineFysikaalinen kemiafi
dc.contributor.oppiaineNanoscience Centerfi
dc.contributor.oppiainePhysical Chemistryen
dc.contributor.oppiaineNanoscience Centeren
dc.type.urihttp://purl.org/eprint/type/JournalArticle
dc.type.coarhttp://purl.org/coar/resource_type/c_2df8fbb1
dc.description.reviewstatuspeerReviewed
dc.format.pagerange3218-3221
dc.relation.issn1359-7345
dc.relation.numberinseries19
dc.relation.volume58
dc.type.versionpublishedVersion
dc.rights.copyright© The Royal Society of Chemistry 2022
dc.rights.accesslevelopenAccessfi
dc.relation.grantnumber315549
dc.relation.grantnumber319208
dc.subject.ysoisomeria
dc.subject.ysomolekyylidynamiikka
dc.subject.ysokulta
dc.subject.ysoklusterit
dc.subject.ysonanohiukkaset
dc.format.contentfulltext
jyx.subject.urihttp://www.yso.fi/onto/yso/p10129
jyx.subject.urihttp://www.yso.fi/onto/yso/p29332
jyx.subject.urihttp://www.yso.fi/onto/yso/p19016
jyx.subject.urihttp://www.yso.fi/onto/yso/p18755
jyx.subject.urihttp://www.yso.fi/onto/yso/p23451
dc.rights.urlhttps://creativecommons.org/licenses/by/3.0/
dc.relation.doi10.1039/d2cc00676f
dc.relation.funderResearch Council of Finlanden
dc.relation.funderResearch Council of Finlanden
dc.relation.funderSuomen Akatemiafi
dc.relation.funderSuomen Akatemiafi
jyx.fundingprogramAcademy Programme, AoFen
jyx.fundingprogramResearch costs of Academy Professor, AoFen
jyx.fundingprogramAkatemiaohjelma, SAfi
jyx.fundingprogramAkatemiaprofessorin tutkimuskulut, SAfi
jyx.fundinginformationThis work was supported by the Academy of Finland (grants 315549 and 319208). The computations were done at the JYU node of the Finnish national FCCI infrastructure.
dc.type.okmA1


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