Theoretical investigation on the stability, structural evolution, and low-energy isomer identification of polyicosahedral Cu-Ag-Au nanoalloys: A DFT study

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dc.authoridYILDIRIM, Huseyin/0000-0002-8554-3885
dc.contributor.authorYildirim, Huseyin
dc.contributor.authorArslan, Haydar
dc.date.accessioned2024-09-29T15:55:14Z
dc.date.available2024-09-29T15:55:14Z
dc.date.issued2022
dc.departmentKarabük Üniversitesien_US
dc.description.abstractIn this study, Cu-Ag-Au nanoalloys have been investigated theoretically using the Gupta potential and the Monte Carlo BH algorithm. The global minimum structures and the first five isomers have been found for all possible compositions of 19, 23, 26, 38 and, 55 atom nanoalloys. For each size and all possible compositions, the global minimum structures and isomers have been re-optimized by DFT calculations. Our general finding is that in isomers and the GM structures, while the Cu atoms lie predominantly on the interior sites of the nanoalloy, the Ag and Au atoms mostly occupy the surface. Additionally, excess energies of DFT and Gupta levels of Cu-Ag-Au nanoalloys have also been compared. As a result, it has been found that excess energy variations at DFT and Gupta levels do not agree except for 19 atoms Cu-Ag-Au nanoalloys.en_US
dc.identifier.doi10.1016/j.comptc.2021.113551
dc.identifier.issn2210-271X
dc.identifier.issn1872-7999
dc.identifier.scopus2-s2.0-85121205833en_US
dc.identifier.scopusqualityQ3en_US
dc.identifier.urihttps://doi.org/10.1016/j.comptc.2021.113551
dc.identifier.urihttps://hdl.handle.net/20.500.14619/4531
dc.identifier.volume1208en_US
dc.identifier.wosWOS:000735330500002en_US
dc.identifier.wosqualityQ4en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
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.subjectBasin-Hopping calculationen_US
dc.subjectDFT calculationen_US
dc.subjectIsomeren_US
dc.subjectGlobal minimum structureen_US
dc.subjectExcess energyen_US
dc.titleTheoretical investigation on the stability, structural evolution, and low-energy isomer identification of polyicosahedral Cu-Ag-Au nanoalloys: A DFT studyen_US
dc.typeArticleen_US

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