Interactions of h-AlN monolayer with platinum, oxygen, and their clusters

Basit Öğe Kaydı
dc.authoridErsan, Fatih/0000-0003-0049-105X
dc.authoridakturk, ethem/0000-0002-1615-7841
dc.authoridGokoglu, Gokhan/0000-0002-2456-6397
dc.contributor.authorErsan, F.
dc.contributor.authorAkcay, A.
dc.contributor.authorGokoglu, G.
dc.contributor.authorAkturk, E.
dc.date.accessioned2024-09-29T15:55:08Z
dc.date.available2024-09-29T15:55:08Z
dc.date.issued2015
dc.departmentKarabük Üniversitesien_US
dc.description.abstractIn this paper, we investigate the adsorption properties of single Pt and O atoms, and PtO, Pt2O, and PtO2 clusters on hexagonal AlN monolayer as well as several substitutions in AlN structure. We employ density functional theory to study electronic structure and charge transfers by considering nonmagnetic and ferromagnetic states. PtO and Pt2O adsorbed AlN system has ferromagnetic ground state with 2.00 mu(B) magnetic moment, while PtO2, Pt, and O adsorption lead to nonmagnetic structures. Pt adsorbed AlN system has the lowest adsorption energy with -3.175 eV indicating the most stable structure energetically. Oxygen atom largely disrupts the AlN layer due to strong N-O repulsion caused by high electronegativities of N and O atoms. The substitution of AlN monolayer with Pt and O atoms also presents interesting features. The various substitutions are able to yield ferromagnetic structures with semiconducting (AlO), metallic (N-Pt), or half-metallic (Al-Pt) ground states. These properties can lead to possible applications in spintronics and nanoelectronics. (C) 2015 Elsevier B.V. All rights reserved.en_US
dc.identifier.doi10.1016/j.chemphys.2015.03.012
dc.identifier.endpage80en_US
dc.identifier.issn0301-0104
dc.identifier.issn1873-4421
dc.identifier.scopus2-s2.0-84929190385en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage73en_US
dc.identifier.urihttps://doi.org/10.1016/j.chemphys.2015.03.012
dc.identifier.urihttps://hdl.handle.net/20.500.14619/4486
dc.identifier.volume455en_US
dc.identifier.wosWOS:000355342100010en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.relation.ispartofChemical Physicsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectHexagonal AlNen_US
dc.subjectDensity functional theoryen_US
dc.subjectPten_US
dc.subjectOen_US
dc.subjectPtOen_US
dc.subjectAdsorptionen_US
dc.titleInteractions of h-AlN monolayer with platinum, oxygen, and their clustersen_US
dc.typeArticleen_US

Dosyalar

Koleksiyon

WoS İndeksli Yayınlar Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu