Adsorption of CO and O2 on AumCun clusters: First principles calculations

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dc.authoridGokoglu, Gokhan/0000-0002-2456-6397
dc.authoridUzengi Akturk, olcay/0000-0002-0482-6526
dc.contributor.authorKadioglu, Y.
dc.contributor.authorGokoglu, G.
dc.contributor.authorAkturk, O. Uzengi
dc.date.accessioned2024-09-29T16:00:52Z
dc.date.available2024-09-29T16:00:52Z
dc.date.issued2015
dc.departmentKarabük Üniversitesien_US
dc.description.abstractThe adsorption of CO and O-2 molecules on Au-n (n = 2-5), Cu-n(n= 2-5), and AumCun (m= 1, 2, 3; 1 = n = 6) clusters is investigated in the framework of density functional theory. The equilibrium atomic geometry and electronic structure of each cluster are determined. It is found that Au-n (n= 2-5) clusters show strong reactivity toward CO, while they do not bind to molecular oxygen. High adsorption energy values can be obtained for odd number of Cu-n clusters for both CO and O-2 adsorptions. Cu top site is energetically preferred for the adsorption of both CO and O-2 molecules in AumCun clusters. The results of electronic density of states show an sp hybridization between Cu and O atoms in O-2 adsorbed AumCun clusters. This interaction plays a major role in their binding. The highest occupied molecular orbital and the lowest unoccupied molecular orbital energy gap values and charge density differences are presented. There are charge transfers from s and d orbital electrons of Cu to p orbitals of C and of O atoms. It is observed that O-2 adsorption on some clusters can induce half metallicity which is an ideal property for possible applications in spintronics. (C) 2015 Elsevier B.V. All rights reserved.en_US
dc.description.sponsorshipTUBITAK (The Scientific & Technological Research Council of Turkey) through TR-Grid e-Infrastructure Projecten_US
dc.description.sponsorshipThis research was supported in part by TUBITAK (The Scientific & Technological Research Council of Turkey) through TR-Grid e-Infrastructure Project, part of the calculations have been carried out at ULAKBIM computer center.en_US
dc.identifier.doi10.1016/j.tsf.2015.02.059
dc.identifier.endpage166en_US
dc.identifier.issn0040-6090
dc.identifier.scopus2-s2.0-84926371079en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage153en_US
dc.identifier.urihttps://doi.org/10.1016/j.tsf.2015.02.059
dc.identifier.urihttps://hdl.handle.net/20.500.14619/5412
dc.identifier.volume579en_US
dc.identifier.wosWOS:000352219700024en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherElsevier Science Saen_US
dc.relation.ispartofThin Solid Filmsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectNanoclustersen_US
dc.subjectDensity functional theoryen_US
dc.subjectElectronic structureen_US
dc.subjectDensity of statesen_US
dc.subjectCharge density differencesen_US
dc.titleAdsorption of CO and O2 on AumCun clusters: First principles calculationsen_US
dc.typeArticleen_US

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