Electronic structure, cohesive and magnetic properties of iridium oxide clusters adsorbed on graphene

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dc.authoridakturk, ethem/0000-0002-1615-7841
dc.authoridGorkan, Taylan/0000-0003-0411-3734
dc.authoridGokoglu, Gokhan/0000-0002-2456-6397
dc.contributor.authorAysan, Isil Ilgaz
dc.contributor.authorGorkan, Taylan
dc.contributor.authorOzdemir, Ilkay
dc.contributor.authorKadioglu, Yelda
dc.contributor.authorGokoglu, Gokhan
dc.contributor.authorAkturk, Ethem
dc.date.accessioned2024-09-29T15:57:42Z
dc.date.available2024-09-29T15:57:42Z
dc.date.issued2020
dc.departmentKarabük Üniversitesien_US
dc.description.abstractIn this study, we investigated and revealed the electronic properties, geometric structures and binding behavior of small (IrO)(n) and (IrO2)(n) (n = 1-5) clusters within first principles calculations based on the density functional theory. The electronic and magnetic properties of small nanoclusters displayed significant size dependency due to strong quantum confinement effect. Moreover we considered the binding and structural modification of the clusters on graphene surface as a substrate. The cohesive energy per atom of isolated clusters increased with size of the cluster n. This shows that the increase in coordination number results in a more stable nanocluster with increased number of saturated bonds. Pristine (IrO)(n) and (IrO2)(n) clusters presented different structural motives at equilibrium. The ground states of (IrO) n and (IrO2)(n) clusters considered in this study were all magnetic except for (IrO)(4), (IrO2)(2), and (IrO2)(4). HOMO-LUMO gap E-HLG values displayed large variations due to size of the cluster, hence bond saturation. The structural configurations of free standing nanoclusters are slightly modified, when adsorbed on graphene. The adsorption behavior of a cluster on graphene was improved by an applied electric field yielding larger binding energy and larger charger transfer. We observed that electronic and magnetic ground state of the clusters strongly depend on optimized structural configuration for both bare and adsorbed on graphene monolayer. (C) 2020 Elsevier Inc. All rights reserved.en_US
dc.description.sponsorshipAdnan Menderes University [FEF-17012]en_US
dc.description.sponsorshipThe computational resources are provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid eInfrastructure). This work was supported by the Research Fund of the Adnan Menderes University under Project No. FEF-17012.en_US
dc.identifier.doi10.1016/j.jmgm.2020.107726
dc.identifier.issn1093-3263
dc.identifier.issn1873-4243
dc.identifier.pmid32920238en_US
dc.identifier.scopus2-s2.0-85090696746en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.urihttps://doi.org/10.1016/j.jmgm.2020.107726
dc.identifier.urihttps://hdl.handle.net/20.500.14619/4966
dc.identifier.volume101en_US
dc.identifier.wosWOS:000583378100018en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.language.isoenen_US
dc.publisherElsevier Science Incen_US
dc.relation.ispartofJournal of Molecular Graphics & Modellingen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectIridium oxideen_US
dc.subjectNanoclusteren_US
dc.subjectElectronic propertiesen_US
dc.subjectDensity functional theoryen_US
dc.titleElectronic structure, cohesive and magnetic properties of iridium oxide clusters adsorbed on grapheneen_US
dc.typeArticleen_US

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