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dc.contributor.authorJuarez Mosqueda, Rosalba
dc.contributor.authorMalola, Sami
dc.contributor.authorHäkkinen, Hannu
dc.date.accessioned2017-06-14T09:49:37Z
dc.date.available2018-05-04T21:45:06Z
dc.date.issued2017
dc.identifier.citationJuarez Mosqueda, R., Malola, S., & Häkkinen, H. (2017). Stability, electronic structure, and optical properties of protected gold-doped silver Ag29-xAux (x = 0-5) nanoclusters. <i>Physical Chemistry Chemical Physics</i>, <i>19</i>(21), 13868-13874. <a href="https://doi.org/10.1039/C7CP01440F" target="_blank">https://doi.org/10.1039/C7CP01440F</a>
dc.identifier.otherCONVID_26996155
dc.identifier.otherTUTKAID_73740
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/54487
dc.description.abstractIn this work, we used density functional theory (DFT) and linear response time-dependent DFT (LR-TDDFT) to investigate the stability, electronic structure, and optical properties of Au-doped [Ag29−xAux(BDT)12(TPP)4]3− nanoclusters (BDT: 1,3-benzenedithiol; TPP triphenylphosphine) with x = 0–5. The aim of this work is to shed light on the most favorable doped structures by comparing our results with previously published experimental data. The calculated relative energies, ranging between 0.8 and 10 meV per atom, indicate that several doped Ag29−xAux nanoclusters are likely to co-exist at room temperature. However, only the Au-doped [Ag29−xAux(BDT)12(TPP)4]3− nanoclusters that have direct bonding between Au dopants and phosphines display an enhancement in the electronic transitions at ∼450 nm. This agrees with the main spectral absorption features that have been experimentally reported for the mixture of Au-doped silver Ag29−xAux nanoclusters. In addition, the formation of the Au–TPP bond could prevent cluster degradation starting from the detachment of the phosphine molecules, since the Au–TPP bond is stronger by ∼0.4 eV than the analogous Ag–TPP one. Thus, the results presented here show the important role of Au–TPP bonding in determining the stability and optical properties of thiolate/phosphine-protected Ag29−xAux nanoclusters.
dc.language.isoeng
dc.publisherThe Royal Society of Chemistry
dc.relation.ispartofseriesPhysical Chemistry Chemical Physics
dc.subject.otherelectronic structure
dc.subject.otherlinear response timedependent DFT
dc.subject.otherAu-doped nanoclusters
dc.titleStability, electronic structure, and optical properties of protected gold-doped silver Ag29-xAux (x = 0-5) nanoclusters
dc.typearticle
dc.identifier.urnURN:NBN:fi:jyu-201706132828
dc.contributor.laitosFysiikan laitosfi
dc.contributor.laitosKemian laitosfi
dc.contributor.laitosDepartment of Physicsen
dc.contributor.laitosDepartment of Chemistryen
dc.contributor.oppiaineFysikaalinen kemiafi
dc.contributor.oppiainePhysical Chemistryen
dc.type.urihttp://purl.org/eprint/type/JournalArticle
dc.date.updated2017-06-13T12:15:06Z
dc.type.coarjournal article
dc.description.reviewstatuspeerReviewed
dc.format.pagerange13868-13874
dc.relation.issn1463-9076
dc.relation.numberinseries21
dc.relation.volume19
dc.type.versionacceptedVersion
dc.rights.copyright© the Owner Societies 2017. This is a final draft version of an article whose final and definitive form has been published by The Royal Society of Chemistry. Published in this repository with the kind permission of the publisher.
dc.rights.accesslevelopenAccessfi
dc.subject.ysotiheysfunktionaaliteoria
dc.subject.ysovakavuus
dc.subject.ysooptiset ominaisuudet
dc.subject.ysomolekyylit
dc.subject.ysohopea
jyx.subject.urihttp://www.yso.fi/onto/yso/p28852
jyx.subject.urihttp://www.yso.fi/onto/yso/p17461
jyx.subject.urihttp://www.yso.fi/onto/yso/p25870
jyx.subject.urihttp://www.yso.fi/onto/yso/p2984
jyx.subject.urihttp://www.yso.fi/onto/yso/p7409
dc.relation.doi10.1039/C7CP01440F


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