Theoretical insights into the structural and magnetic properties of trimetallic Ni-Co-Rh nanoalloys

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dc.authorscopusid57189986884en_US
dc.authorscopusid35247660600en_US
dc.contributor.authorTaran, Songul
dc.contributor.authorArslan, Haydar
dc.date.accessioned2024-08-23T16:07:05Z
dc.date.available2024-08-23T16:07:05Z
dc.date.issued2023en_US
dc.departmentDüzce Üniversitesien_US
dc.description.abstractIn this study, we have investigated structural and magnetic properties of the nanoalloys of size 38 atoms of compositions Ni32Co6-nRhn and 55 atoms of compositions Ni42Co13-nRhn. We have performed simulation searches for the lowest energy structures at Gupta level and then performed DFT re-optimization for these structures. The lowest energy structures of Ni32Co6-nRhn and Ni42Co13-nRhn nanoalloys at Gupta level were found to be truncated octahedron and icosahedron structure, respectively. The lowest energy values were found to be at the compositions Ni32Co4Rh2 in Ni32Co6-nRhn and Ni42Co1Rh12 in Ni42Co13-nRhn nanoalloys. Ni atoms full occupy only the surface of the truncated octahedron and icosahedron structure with the exception of bimetallic Ni42Rh13 nanoalloy. Since the energetic stability of the truncated octahedron and icosahedron can be rationalized in terms of local atomic pressure, we have calculated the local atomic pressures of the compositions. We have also investigated the size, geometric structure, and composition effects on magnetic properties as well as stability.en_US
dc.description.sponsorshipThe DFT calculations reported in this paper were fully performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources).en_US
dc.description.sponsorshipThe DFT calculations reported in this paper were fully performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources).en_US
dc.identifier.doi10.1007/s11224-023-02229-6
dc.identifier.issn1040-0400
dc.identifier.issn1572-9001
dc.identifier.scopus2-s2.0-85171430823en_US
dc.identifier.scopusqualityQ3en_US
dc.identifier.urihttps://doi.org/10.1007/s11224-023-02229-6
dc.identifier.urihttps://hdl.handle.net/20.500.12684/14490
dc.identifier.wosWOS:001067787300001en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherSpringer/Plenum Publishersen_US
dc.relation.ispartofStructural Chemistryen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectTrimetallic nanoalloysen_US
dc.subjectOptimizationen_US
dc.subjectDFTen_US
dc.subjectMagnetismen_US
dc.subjectNanoparticlesen_US
dc.titleTheoretical insights into the structural and magnetic properties of trimetallic Ni-Co-Rh nanoalloysen_US
dc.typeArticleen_US

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