A theoretical study on chemical ordering of 38-atom trimetallic Pd-Ag-Pt 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.accessioned2021-12-01T18:47:58Z
dc.date.available2021-12-01T18:47:58Z
dc.date.issued2020
dc.department[Belirlenecek]en_US
dc.description.abstractIn this study, truncated octahedron (TO) structure is selected for further analysis and we focus on 38-atom Pd-Pt-Ag trimetallic nanoalloys. The best chemical ordering structures of Pd(n)Ag(32 -n)Pt(6)trimetallic nanoalloys are obtained at Gupta level. The structures with the lowest energy at Gupta level are then re-optimized by density functional theory (DFT) relaxations and DFT results confirm the Gupta level calculations with small shifts on bond lengths indicating TO structure is favorable for 38-atom of Pd(n)Ag(32 -n)Pt(6)trimetallic nanoalloys. The DFT excess energy analysis shows that Pd(8)Ag(24)Pt(6)composition has the lowest excess energy value in common with excess energy analysis at Gupta level. In Pd(8)Ag(24)Pt(6)composition, eight Pd atoms are central sites of 8 (111) hexagonal facets of TO, 24 Ag atoms locate on surface, and 6 Pt atoms locate at the core of the structure. It is also obtained that all of the compositions except Pd(18)Ag(14)Pt(6)and Pd(20)Ag(12)Pt(6)exhibit a octahedral Pt core. Besides, it is observed that there is a clear tendency for Ag atoms to segregate to the surface and also Pt atoms prefer to locate at core due to order parameter (R) variations.en_US
dc.identifier.doi10.1088/1674-1056/ab99b4
dc.identifier.issn1674-1056
dc.identifier.issn1741-4199
dc.identifier.issue7en_US
dc.identifier.scopus2-s2.0-85087928471en_US
dc.identifier.scopusqualityQ3en_US
dc.identifier.urihttps://doi.org/10.1088/1674-1056/ab99b4
dc.identifier.urihttps://hdl.handle.net/20.500.12684/10421
dc.identifier.volume29en_US
dc.identifier.wosWOS:000548887200001en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherIop Publishing Ltden_US
dc.relation.ispartofChinese Physics Ben_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectnanoalloysen_US
dc.subjectchemical orderingen_US
dc.subjectoptimizationen_US
dc.subjectdensity functional theory (DFT)en_US
dc.subjectGlobal Optimizationen_US
dc.subjectStructural Optimizationen_US
dc.subjectMolecular Adsorptionen_US
dc.subjectTransition-Metalsen_US
dc.subjectClustersen_US
dc.subjectDften_US
dc.subjectNien_US
dc.subjectMinimaen_US
dc.subjectGolden_US
dc.titleA theoretical study on chemical ordering of 38-atom trimetallic Pd-Ag-Pt nanoalloysen_US
dc.typeArticleen_US

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