Optical properties and chemical ordering of Ag-Pt nanoalloys: a computational study

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dc.contributor.authorOlobardi, Sofia
dc.contributor.authorFortunelli, Alessandro
dc.contributor.authorStener, Mauro
dc.contributor.authorViñes Solana, Francesc
dc.contributor.authorVega Dominguez, Lorena
dc.contributor.authorNeyman, Konstantin M.
dc.date.accessioned2020-06-16T10:35:10Z
dc.date.available2020-09-26T05:10:26Z
dc.date.issued2019-09-26
dc.date.updated2020-06-16T10:35:11Z
dc.description.abstractA series of core@shell and layered ordered phases of AgPt bimetallic nanoparticles has been studied with Ag:Pt = 3:1 and 6:1 atomic compositions and sizes from 116 to 201 atoms. The elementary chemical order has been established by using a recent method (TOP), which assigns energy according to different topological degrees of freedom. The TOP lowest-energy structures, confirmed by density functional calculations, are then studied by time dependent density functional theory in order to calculate optical properties. The present study shows that for AgPt nanoparticles with core@shell structure the optical properties are sensitive to both the Pt concentration and system size. Spectral trends related to chemical order have also been identified.
dc.format.extent10 p.
dc.format.mimetypeapplication/pdf
dc.identifier.idgrec693281
dc.identifier.issn1932-7447
dc.identifier.urihttps://hdl.handle.net/2445/165799
dc.language.isoeng
dc.publisherAmerican Chemical Society
dc.relation.isformatofVersió postprint del document publicat a: https://doi.org/10.1021/acs.jpcc.9b07382
dc.relation.ispartofJournal of Physical Chemistry C, 2019, vol. 123, num. 41, p. 25482-25491
dc.relation.urihttps://doi.org/10.1021/acs.jpcc.9b07382
dc.rights(c) American Chemical Society , 2019
dc.rights.accessRightsinfo:eu-repo/semantics/openAccess
dc.sourceArticles publicats en revistes (Ciència dels Materials i Química Física)
dc.subject.classificationNanopartícules
dc.subject.classificationArgent
dc.subject.classificationTeoria del funcional de densitat
dc.subject.otherNanoparticles
dc.subject.otherSilver
dc.subject.otherDensity functionals
dc.titleOptical properties and chemical ordering of Ag-Pt nanoalloys: a computational study
dc.typeinfo:eu-repo/semantics/article
dc.typeinfo:eu-repo/semantics/acceptedVersion

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