Stability and magnetic behaviour of 19-, 23-and 26-atom trimetallic Pt-Ni-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.authorArslan, Haydar
dc.date.accessioned2021-12-01T18:48:06Z
dc.date.available2021-12-01T18:48:06Z
dc.date.issued2020
dc.department[Belirlenecek]en_US
dc.description.abstractA systematic investigation of Pt2NinAg17-n, Pt(3)Ni(n)Ag(20-n)and Pt(4)Ni(n)Ag(22-n)trimetallic nanoalloy systems has been performed. We are particularly interested in learning the effect of systematic Ni atom addition on the stability, chemical ordering and magnetic behaviour of the nanoalloys. We have performed Gupta and Density Functional Theory (DFT) approaches on chosen systems. Our excess energy analysis showed that the most stable structure of the 19-, 23- and 26-atom nanoalloy systems found at Gupta level does not agree with those of DFT. However, DFT results confirm the Gupta level calculations for the lowest energy structures of the trimetallic systems with small shifts on bond lengths. We have computed the order parameter (R) and it was observed that Ag atoms prefer to locate on the surface and Pt atoms mostly prefer to locate in the inner site of the trimetallic nanoalloys. Besides, inner sites are heavily compressed with the substitution of Ni atoms for most compositions. It was also obtained that total magnetic moment of the nanoalloys follows an almost linear dependence on the Ni atom concentration. Thus, it can be said that total magnetic moment can be enhanced by ternary alloying with 3d magnetic element like Ni.en_US
dc.identifier.doi10.1080/00268976.2020.1818859
dc.identifier.issn0026-8976
dc.identifier.issn1362-3028
dc.identifier.issue23en_US
dc.identifier.scopus2-s2.0-85091066198en_US
dc.identifier.scopusqualityQ3en_US
dc.identifier.urihttps://doi.org/10.1080/00268976.2020.1818859
dc.identifier.urihttps://hdl.handle.net/20.500.12684/10456
dc.identifier.volume118en_US
dc.identifier.wosWOS:000571626400001en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherTaylor & Francis Ltden_US
dc.relation.ispartofMolecular Physicsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectTrimetallic nanoalloysen_US
dc.subjectoptimisationen_US
dc.subjectDFTen_US
dc.subjectpressureen_US
dc.subjectGeneralized Gradient Approximationen_US
dc.subjectStructural-Propertiesen_US
dc.subjectTransition-Metalsen_US
dc.subjectClustersen_US
dc.subjectNanoclustersen_US
dc.subjectOptimizationen_US
dc.subjectFeen_US
dc.subjectAlen_US
dc.subjectCuen_US
dc.titleStability and magnetic behaviour of 19-, 23-and 26-atom trimetallic Pt-Ni-Ag nanoalloysen_US
dc.typeArticleen_US

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