The effect of Co substitution on the stability and magnetic behavior of FeAg nanoalloys

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dc.contributor.authorTaran, Songül
dc.contributor.authorArslan, Haydar
dc.date.accessioned2023-07-26T11:57:45Z
dc.date.available2023-07-26T11:57:45Z
dc.date.issued2022
dc.departmentDÜ, Fen-Edebiyat Fakültesi, Fizik Bölümüen_US
dc.description.abstractIn this research the structural and magnetic properties of 19-atom Fe-Co-Ag trimetallic nanoalloys have been investigated systematically. In the study, both empirical potentials (EP) and DFT approaches on Fe2ConAg17-n nanoalloys have been performed. For this reason, the global minimum structures and a few low-energy isomers optimized by EP are subjected to DFT reoptimization. It has been found that the double icosahedron structure is the lowest energy configuration for trimetallic Fe2ConAg17-n nanoalloys and fixed two Fe atoms are preferentially located in the inner sites of the nanoalloys. It has also been found that total magnetic moment increases in general and a wide range of magnetic moment values can be obtained by alloying with Co atoms. It is also clear that the local magnetic moments and the local charges of the constituent atoms are well correlated with the composition and the local coordination of the Co atoms.en_US
dc.identifier.doi10.1016/j.comptc.2021.113577
dc.identifier.issn2210-271X
dc.identifier.issn1872-7999
dc.identifier.scopus2-s2.0-85121654912en_US
dc.identifier.scopusqualityQ3en_US
dc.identifier.urihttps://doi.org/10.1016/j.comptc.2021.113577
dc.identifier.urihttps://hdl.handle.net/20.500.12684/13293
dc.identifier.volume1208en_US
dc.identifier.wosWOS:000740338500002en_US
dc.identifier.wosqualityQ4en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.institutionauthorTaran, Songül
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.relation.ispartofComputational and Theoretical Chemistryen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.snmz$2023V1Guncelleme$en_US
dc.subjectOptimization; Density Functional Theory; Nanoalloys; Magnetismen_US
dc.subjectTransition-Metals; Nanoparticles; Clusters; Agcu; Agnien_US
dc.titleThe effect of Co substitution on the stability and magnetic behavior of FeAg nanoalloysen_US
dc.typeArticleen_US

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