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dc.contributor.authorMalola, Sami
dc.contributor.authorHäkkinen, Hannu
dc.date.accessioned2019-04-18T08:27:42Z
dc.date.available2020-03-19T22:35:18Z
dc.date.issued2019
dc.identifier.citationMalola, S., & Häkkinen, H. (2019). Chiral Inversion of Thiolate-Protected Gold Nanoclusters via Core Reconstruction without Breaking an Au-S Bond. <i>Journal of the American Chemical Society</i>, <i>141</i>(14), 6006-6012. <a href="https://doi.org/10.1021/jacs.9b01204" target="_blank">https://doi.org/10.1021/jacs.9b01204</a>
dc.identifier.otherCONVID_28987404
dc.identifier.otherTUTKAID_81052
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/63553
dc.description.abstractBased on density functional theory computations of the well-known chiral Au38(SR)24 nanocluster and its Pd- and Ag-doped derivatives, we propose here a mechanism for chiral inversion that does not require breaking of a metal-sulfur bond at the metal-ligand interface, but features a collective rotation of the gold core. The calculated energy barriers for this mechanism for Au38 and Pddoped Au38 are in the range of 1 – 1.5 eV, significantly lower than barriers involving breakage of Au-S bonds (2.5 eV). For Ag-doped Au38, barriers for both mechanisms are similar (1.3 – 1.5 eV). Inversion barriers for a larger chiral Au144(SR)60 are much higher (2.8 eV). Our computed barriers are in a good agreement with racemization barriers estimated from existing experiments for bare and doped Au38. These results highlight the sensitivity of chiral inversion to the size, structure and metal composition of the metal core and sensitivity to the detailed structure of the metal-thiolate interface. Our work also predicts that enantiopure Au144(SR)60 clusters would be promising materials for applications requiring high resistance to chiral inversion.fi
dc.format.mimetypeapplication/pdf
dc.language.isoeng
dc.publisherAmerican Chemical Society
dc.relation.ispartofseriesJournal of the American Chemical Society
dc.rightsCC BY 4.0
dc.subject.othernanoclusters
dc.subject.otherchiral inversion
dc.titleChiral Inversion of Thiolate-Protected Gold Nanoclusters via Core Reconstruction without Breaking an Au-S Bond
dc.typearticle
dc.identifier.urnURN:NBN:fi:jyu-201904112142
dc.contributor.laitosFysiikan laitosfi
dc.contributor.laitosDepartment of Physicsen
dc.contributor.oppiaineNanoscience Centerfi
dc.contributor.oppiaineNanoscience Centeren
dc.type.urihttp://purl.org/eprint/type/JournalArticle
dc.date.updated2019-04-11T06:15:13Z
dc.type.coarhttp://purl.org/coar/resource_type/c_2df8fbb1
dc.description.reviewstatuspeerReviewed
dc.format.pagerange6006-6012
dc.relation.issn0002-7863
dc.relation.numberinseries14
dc.relation.volume141
dc.type.versionpublishedVersion
dc.rights.copyright© 2019 American Chemical Society
dc.rights.accesslevelopenAccessfi
dc.relation.grantnumber315549
dc.relation.grantnumber294217
dc.subject.ysonanohiukkaset
dc.format.contentfulltext
jyx.subject.urihttp://www.yso.fi/onto/yso/p23451
dc.rights.urlhttp://rightsstatements.org/page/InC/1.0/?language=en
dc.rights.urlhttps://creativecommons.org/licenses/by/4.0/
dc.relation.doi10.1021/jacs.9b01204
dc.relation.funderSuomen Akatemiafi
dc.relation.funderSuomen Akatemiafi
dc.relation.funderResearch Council of Finlanden
dc.relation.funderResearch Council of Finlanden
jyx.fundingprogramAkatemiaohjelma, SAfi
jyx.fundingprogramAkatemiaprofessorin tutkimuskulut, SAfi
jyx.fundingprogramAcademy Programme, AoFen
jyx.fundingprogramResearch costs of Academy Professor, AoFen
jyx.fundinginformationWe acknowledge funding from the Academy of Finland (projects 294217 and 315549 and H.H’s Academy Professorship) as well as generous CPU resources from the CSC supercomputer center in Espoo, Finland, and from the Barcelona Supercomputing Center, Spain, in PRACE project NANOMETALS.
dc.type.okmA1


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