Electronic and magnetic properties of 3d transition-metal atom adsorbed graphene and graphene nanoribbons

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buir.contributor.authorÇıracı, Salim
buir.contributor.authorDurgun, Engin
buir.contributor.orcidÇıracı, Salim|0000-0001-8023-9860
dc.citation.epage195434-7en_US
dc.citation.issueNumber19en_US
dc.citation.spage195434-1en_US
dc.citation.volumeNumber77en_US
dc.contributor.authorSevinçli, H.en_US
dc.contributor.authorTopsakal, M.en_US
dc.contributor.authorDurgun, Enginen_US
dc.contributor.authorÇıracı, Salimen_US
dc.date.accessioned2016-02-08T10:09:12Z
dc.date.available2016-02-08T10:09:12Z
dc.date.issued2008en_US
dc.departmentDepartment of Physicsen_US
dc.departmentInstitute of Materials Science and Nanotechnology (UNAM)en_US
dc.description.abstractIn this paper, we theoretically studied the electronic and magnetic properties of graphene and graphene nanoribbons functionalized by 3d transition-metal (TM) atoms. The binding energies and electronic and magnetic properties were investigated for the cases where TM atoms adsorbed to a single side and double sides of graphene. We found that 3d TM atoms can be adsorbed on graphene with binding energies ranging between 0.10 and 1.95 eV depending on their species and coverage density. Upon TM atom adsorption, graphene becomes a magnetic metal. TM atoms can also be adsorbed on graphene nanoribbons with armchair edge shapes (AGNR's). Binding of TM atoms to the edge hexagons of AGNR yields the minimum energy state for all TM atom species examined in this work and in all ribbon widths under consideration. Depending on the ribbon width and adsorbed TM atom species, AGNR, which is a nonmagnetic semiconductor, can either be a metal or a semiconductor with ferromagnetic or antiferromagnetic spin alignment. Interestingly, Fe or Ti adsorption makes certain AGNR's half-metallic with a 100% spin polarization at the Fermi level. Present results indicate that the properties of graphene and graphene nanoribbons can be strongly modified through the adsorption of 3d TM atoms.en_US
dc.description.provenanceMade available in DSpace on 2016-02-08T10:09:12Z (GMT). No. of bitstreams: 1 bilkent-research-paper.pdf: 70227 bytes, checksum: 26e812c6f5156f83f0e77b261a471b5a (MD5) Previous issue date: 2008en
dc.identifier.doi10.1103/PhysRevB.77.195434en_US
dc.identifier.issn1098-0121
dc.identifier.urihttp://hdl.handle.net/11693/23119
dc.language.isoEnglishen_US
dc.publisherAmerican Physical Societyen_US
dc.relation.isversionofhttp://dx.doi.org/10.1103/PhysRevB.77.195434en_US
dc.source.titlePhysical Review B - Condensed Matter and Materials Physicsen_US
dc.titleElectronic and magnetic properties of 3d transition-metal atom adsorbed graphene and graphene nanoribbonsen_US
dc.typeArticleen_US

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