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dc.contributor.authorLópez-Estrada, Omar
dc.contributor.authorZuniga-Gutierrez, Bernardo
dc.contributor.authorSelenius, Elli
dc.contributor.authorMalola, Sami
dc.contributor.authorHäkkinen, Hannu
dc.date.accessioned2021-05-04T06:11:29Z
dc.date.available2021-05-04T06:11:29Z
dc.date.issued2021
dc.identifier.citationLópez-Estrada, O., Zuniga-Gutierrez, B., Selenius, E., Malola, S., & Häkkinen, H. (2021). Magnetically induced currents and aromaticity in ligand-stabilized Au and AuPt superatoms. <i>Nature Communications</i>, <i>12</i>, Article 2477. <a href="https://doi.org/10.1038/s41467-021-22715-x" target="_blank">https://doi.org/10.1038/s41467-021-22715-x</a>
dc.identifier.otherCONVID_68191258
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/75282
dc.description.abstractUnderstanding magnetically induced currents (MICs) in aromatic or metallic nanostructures is crucial for interpreting local magnetic shielding and NMR data. Direct measurements of the induced currents have been successful only in a few planar molecules but their indirect effects are seen in NMR shifts of probe nuclei. Here, we have implemented a numerically efficient method to calculate gauge-including MICs in the formalism of auxiliary density functional theory. We analyze the currents in two experimentally synthesized gold-based, hydrogen-containing ligand-stabilized nanoclusters [HAu9(PPh3)8]2+ and [PtHAu8(PPh3)8]+. Both clusters have a similar octet configuration of Au(6s)-derived delocalized “superatomic” electrons. Surprisingly, Pt-doping in gold increases the diatropic response of the superatomic electrons to an external magnetic field and enhances the aromaticity of [PtHAu8(PPh3)8]+. This is manifested by a stronger shielding of the hydrogen proton in the metal core of the cluster as compared to [HAu9(PPh3)8]2+, causing a significant upfield shift in agreement with experimental proton NMR data measured for these two clusters. Our method allows the determination of local magnetic shielding properties for any component in large 3D nanostructures, opening the door for detailed interpretation of complex NMR spectra.en
dc.format.mimetypeapplication/pdf
dc.language.isoeng
dc.publisherNature Publishing Group
dc.relation.ispartofseriesNature Communications
dc.rightsCC BY 4.0
dc.subject.othercomputational chemistry
dc.subject.othermethod development
dc.subject.othernanoparticles
dc.titleMagnetically induced currents and aromaticity in ligand-stabilized Au and AuPt superatoms
dc.typearticle
dc.identifier.urnURN:NBN:fi:jyu-202105042596
dc.contributor.laitosFysiikan laitosfi
dc.contributor.laitosKemian laitosfi
dc.contributor.laitosDepartment of Physicsen
dc.contributor.laitosDepartment of Chemistryen
dc.contributor.oppiaineNanoscience Centerfi
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.relation.issn2041-1723
dc.relation.volume12
dc.type.versionpublishedVersion
dc.rights.copyright© 2021 the Authors
dc.rights.accesslevelopenAccessfi
dc.relation.grantnumber319208
dc.relation.grantnumber294217
dc.relation.grantnumber315549
dc.subject.ysonanohiukkaset
dc.subject.ysotiheysfunktionaaliteoria
dc.subject.ysolaskennallinen kemia
dc.subject.ysosähkövirta
dc.format.contentfulltext
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/p23053
jyx.subject.urihttp://www.yso.fi/onto/yso/p8876
dc.rights.urlhttps://creativecommons.org/licenses/by/4.0/
dc.relation.doi10.1038/s41467-021-22715-x
dc.relation.funderResearch Council of Finlanden
dc.relation.funderResearch Council of Finlanden
dc.relation.funderResearch Council of Finlanden
dc.relation.funderSuomen Akatemiafi
dc.relation.funderSuomen Akatemiafi
dc.relation.funderSuomen Akatemiafi
jyx.fundingprogramResearch costs of Academy Professor, AoFen
jyx.fundingprogramResearch costs of Academy Professor, AoFen
jyx.fundingprogramAcademy Programme, AoFen
jyx.fundingprogramAkatemiaprofessorin tutkimuskulut, SAfi
jyx.fundingprogramAkatemiaprofessorin tutkimuskulut, SAfi
jyx.fundingprogramAkatemiaohjelma, SAfi
jyx.fundinginformationThis work was supported by the Academy of Finland (grants 294217, 319208, 315549), and through H.H.’s Academy Professorship. E.S. acknowledges the The Finnish Cultural Foundation for a PhD study grant. The computations were made at the Nanoscience Center of the University of Jyväskylä by utilizing the FCCI - Finnish Computing Competence Infrastructure (persistent indentifier urn:nbn:fi:research-infras-2016072533). B.Z.G. acknowledges the funding from CONACyT project CB-2015-258647.
dc.type.okmA1


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