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dc.contributor.authorGhosh, Sukanya
dc.contributor.authorMammen, Nisha
dc.contributor.authorNarasimhan, Shobhana
dc.date.accessioned2020-04-16T07:24:04Z
dc.date.available2020-04-16T07:24:04Z
dc.date.issued2020
dc.identifier.citationGhosh, S., Mammen, N., & Narasimhan, S. (2020). Support work function as a descriptor and predictor for the charge and morphology of deposited Au nanoparticles. <i>Journal of Chemical Physics</i>, <i>152</i>(14), Article 144704. <a href="https://doi.org/10.1063/1.5143642" target="_blank">https://doi.org/10.1063/1.5143642</a>
dc.identifier.otherCONVID_35217429
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/68554
dc.description.abstractWe show, using density functional theory calculations, that the charge, magnetic moment, and morphology of deposited Au nanoclusters can be tuned widely by doping the oxide support with aliovalent cations and anions. As model systems, we have considered Aun (n = 1, 2, or 20) deposited on doped MgO and MgO/Mo supports. The supports have been substitutionally doped with varying concentrations θ of F, Al, N, Na, or Li. At θ = 2.78%, by varying the dopant species, we are able to tune the charge of the Au monomer between −0.84e and +0.21e, the Au dimer between −0.87e and −0.16e, and, most interestingly, Au20 between −3.97e and +0.49e. These ranges can be further extended by varying θ. These changes in charge are correlated with changes in adsorption and/or cluster geometry and magnetic moment. We find that the work function Φ of the bare support is a good predictor and descriptor of both the geometry and charge of the deposited Au cluster; it can, therefore, be used to quickly estimate which dopant species and concentration can result in a desired cluster morphology and charge state. This is of interest as these parameters are known to significantly impact cluster reactivity, with positively or negatively charged clusters being preferred as catalysts for different chemical reactions. It is particularly noteworthy that the Na-doped and Li-doped supports succeed in making Au20 positively charged, given the high electronegativity of Au.en
dc.format.mimetypeapplication/pdf
dc.languageeng
dc.language.isoeng
dc.publisherAmerican Institute of Physics
dc.relation.ispartofseriesJournal of Chemical Physics
dc.rightsIn Copyright
dc.titleSupport work function as a descriptor and predictor for the charge and morphology of deposited Au nanoparticles
dc.typearticle
dc.identifier.urnURN:NBN:fi:jyu-202004162776
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.description.reviewstatuspeerReviewed
dc.relation.issn0021-9606
dc.relation.numberinseries14
dc.relation.volume152
dc.type.versionpublishedVersion
dc.rights.copyright© 2020 Author(s)
dc.rights.accesslevelopenAccessfi
dc.subject.ysonanohiukkaset
dc.subject.ysokulta
dc.subject.ysotiheysfunktionaaliteoria
dc.format.contentfulltext
jyx.subject.urihttp://www.yso.fi/onto/yso/p23451
jyx.subject.urihttp://www.yso.fi/onto/yso/p19016
jyx.subject.urihttp://www.yso.fi/onto/yso/p28852
dc.rights.urlhttp://rightsstatements.org/page/InC/1.0/?language=en
dc.relation.doi10.1063/1.5143642
jyx.fundinginformationS.G., N.M., and S.N. acknowledge computational facilities from the TUE-CMS, JNCASR, and financial support from IKST-KIST and the Sheikh Saqr Laboratory of ICMS, JNCASR.


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