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dc.contributor.authorLópez-Estrada, Omar
dc.contributor.authorSelenius, Elli
dc.contributor.authorZuniga-Gutierrez, Bernardo
dc.contributor.authorMalola, Sami
dc.contributor.authorHäkkinen, Hannu
dc.date.accessioned2021-06-02T06:44:16Z
dc.date.available2021-06-02T06:44:16Z
dc.date.issued2021
dc.identifier.citationLópez-Estrada, O., Selenius, E., Zuniga-Gutierrez, B., Malola, S., & Häkkinen, H. (2021). Cubic aromaticity in ligand-stabilized doped Au superatoms. <i>Journal of Chemical Physics</i>, <i>154</i>(20), Article 204303. <a href="https://doi.org/10.1063/5.0050127" target="_blank">https://doi.org/10.1063/5.0050127</a>
dc.identifier.otherCONVID_89749872
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/76139
dc.description.abstractThe magnetic response of valence electrons in doped gold-based [M@Au8L8]q superatoms (M = Pd, Pt, Ag, Au, Cd, Hg, Ir, and Rh; L = PPh3; and q = 0, +1, +2) is studied by calculating the gauge including magnetically induced currents (GIMIC) in the framework of the auxiliary density functional theory. The studied systems include 24 different combinations of the dopant, total cluster charge, and cluster structure (cubic-like or oblate). The magnetically induced currents (both diatropic and paratropic) are shown to be sensitive to the atomic structure of clusters, the number of superatomic electrons, and the chemical nature of the dopant metal. Among the cubic-like structures, the strongest aromaticity is observed in Pd- and Pt-doped [M@Au8L8]0 clusters. Interestingly, Pd- and Pt-doping increases the aromaticity as compared to a similar all-gold eight-electron system [Au9L8]+1. With the recent implementation of the GIMIC in the deMon2k code, we investigated the aromaticity in the cubic and butterfly-like M@Au8 core structures, doped with a single M atom from periods 5 and 6 of groups IX–XII. Surprisingly, the doping with Pd and Pt in the cubic structure increases the aromaticity compared to the pure Au case not only near the central atom but encompassing the whole metallic core, following the aromatic trend Pd > Pt > Au. These doped (Pd, Pt)@Au8 nanoclusters show a closed shell 1S21P6 superatom electronic structure corresponding to the cubic aromaticity rule 6n + 2.en
dc.format.mimetypeapplication/pdf
dc.language.isoeng
dc.publisherAmerican Institute of Physic
dc.relation.ispartofseriesJournal of Chemical Physics
dc.rightsIn Copyright
dc.titleCubic aromaticity in ligand-stabilized doped Au superatoms
dc.typearticle
dc.identifier.urnURN:NBN:fi:jyu-202106023375
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.description.reviewstatuspeerReviewed
dc.relation.issn0021-9606
dc.relation.numberinseries20
dc.relation.volume154
dc.type.versionacceptedVersion
dc.rights.copyright© 2021 Author(s)
dc.rights.accesslevelopenAccessfi
dc.relation.grantnumber319208
dc.relation.grantnumber315549
dc.relation.grantnumber294217
dc.subject.ysoklusterit
dc.subject.ysodouppaus (puolijohdetekniikka)
dc.subject.ysonanohiukkaset
dc.subject.ysokulta
dc.format.contentfulltext
jyx.subject.urihttp://www.yso.fi/onto/yso/p18755
jyx.subject.urihttp://www.yso.fi/onto/yso/p38924
jyx.subject.urihttp://www.yso.fi/onto/yso/p23451
jyx.subject.urihttp://www.yso.fi/onto/yso/p19016
dc.rights.urlhttp://rightsstatements.org/page/InC/1.0/?language=en
dc.relation.doi10.1063/5.0050127
dc.relation.funderSuomen Akatemiafi
dc.relation.funderSuomen Akatemiafi
dc.relation.funderSuomen Akatemiafi
dc.relation.funderAcademy of Finlanden
dc.relation.funderAcademy of Finlanden
dc.relation.funderAcademy of Finlanden
jyx.fundingprogramAkatemiaprofessorin tutkimuskulut, SAfi
jyx.fundingprogramAkatemiaohjelma, SAfi
jyx.fundingprogramAkatemiaprofessorin tutkimuskulut, SAfi
jyx.fundingprogramResearch costs of Academy Professor, AoFen
jyx.fundingprogramAcademy Programme, AoFen
jyx.fundingprogramResearch costs of Academy Professor, AoFen
jyx.fundinginformationThis work was supported by the Academy of Finland (Grant Nos. 294217, 319208, and 315549) and through H.H. Academy Professorship. E.S. acknowledges the Finnish Cultural Foundation for a Ph.D. 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) and at the Barcelona Supercomputing Center as a PRACE project (Grant No. 2018194723). B.Z.-G. acknowledges the funding from CONACyT (Project No. CB-2015-258647)


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