Investigation of the Chemical Ordering and Structural Properties of the Trimetallic (PtNi)@Ag Nanoalloys

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dc.authoridTaran, Songul/0000-0001-8115-2169
dc.authorwosidTaran, Songul/T-4543-2019
dc.contributor.authorTaran, Songul
dc.contributor.authorGarip, Ali Kemal
dc.contributor.authorArslan, Haydar
dc.date.accessioned2021-12-01T18:48:46Z
dc.date.available2021-12-01T18:48:46Z
dc.date.issued2021
dc.department[Belirlenecek]en_US
dc.description.abstractThe effect of systematic Ni atom addition on the chemical ordering properties of the nanoalloys has been studied for PtNi@Ag core-shell systems in which Ag atoms full occupy the shell of the icosahedral structure. We concentrate only on the chemical ordering optimization within a given geometric structure and we have core-shell system compositions (Pt13-nNinAg42 and Pt55-nNinAg92 for PtNi@Ag) with size of 55 and 147. Local relaxations were performed by using Monte Carlo Basin-Hopping algorithm within Gupta potential. Results show that it is energetically favourable to substitute Ni atoms for Pt13-nNinAg42 and Pt55-nNinAg92 systems. Excess energy variations were calculated to compare the relative stability. The atomic mixing degrees of Pt, Ni and Ag atoms were discussed by using order parameter (R) indicator. It is observed that the Ni atoms prefer to locate with closer to Pt atoms than Ag atoms due to tendency of occupying the core regions of the icosahedral structures. The local pressures of the atoms were also examined to clarify the composition effect on atomic stress and pressure. It is also observed that in trimetallic PtNi@Ag core-shell nanoalloys, the strain on the core atoms can be released by substituting Pt atoms with Ni atoms.en_US
dc.identifier.doi10.1007/s10876-020-01778-8
dc.identifier.endpage208en_US
dc.identifier.issn1040-7278
dc.identifier.issn1572-8862
dc.identifier.issue1en_US
dc.identifier.scopus2-s2.0-85081747130en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage199en_US
dc.identifier.urihttps://doi.org/10.1007/s10876-020-01778-8
dc.identifier.urihttps://hdl.handle.net/20.500.12684/10601
dc.identifier.volume32en_US
dc.identifier.wosWOS:000520686500001en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherSpringer/Plenum Publishersen_US
dc.relation.ispartofJournal Of Cluster Scienceen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectPlatinumen_US
dc.subjectNickelen_US
dc.subjectSilveren_US
dc.subjectCore-shell nanoalloysen_US
dc.subjectOptimizationen_US
dc.subjectPressureen_US
dc.subjectPd-Pten_US
dc.subjectStructure Optimizationen_US
dc.subjectGlobal Optimizationen_US
dc.subjectTransition-Metalsen_US
dc.subjectAuen_US
dc.subjectAgen_US
dc.subjectClustersen_US
dc.subjectNanoparticlesen_US
dc.subjectStrainen_US
dc.subjectNien_US
dc.titleInvestigation of the Chemical Ordering and Structural Properties of the Trimetallic (PtNi)@Ag Nanoalloysen_US
dc.typeArticleen_US

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