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dc.creatorŠljivančanin, Željko
dc.date.accessioned2018-03-01T21:56:33Z
dc.date.available2018-03-01T21:56:33Z
dc.date.issued2011
dc.identifier.issn1098-0121 (print)
dc.identifier.urihttp://vinar.vin.bg.ac.rs/handle/123456789/4460
dc.description.abstractBy means of pseudopotential calculations based on density functional theory (DFT) we studied the effect of hydrogenation on electronic properties of armchair single-wall carbon nanotubes. The calculations demonstrate strong preference for formation of monoatomic H chains along the (5,5) nanotube axis with the H binding in an infinite H chain reaching the value of 2.58 eV per atom. Upon formation of chains of H adatoms, initially metallic (5,5) nanotubes change electronic structure to the semiconducting. The opening of the band gap of similar to 0.6 eV is accompanied with antiferromagnetic coupling of ferromagnetically ordered magnetic moments on C atoms in vicinity of the H chain. These electronic properties are strikingly similar to those previously observed in narrow graphene nanoribbons with zigzag edges.en
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/171033/RS//
dc.rightsrestrictedAccessen
dc.sourcePhysical Review B: Condensed Matter and Materials Physicsen
dc.titleElectronic properties of the partially hydrogenated armchair carbon nanotubesen
dc.typearticleen
dcterms.abstractШљиванчанин Жељко;
dc.citation.volume84
dc.citation.issue8
dc.identifier.wos000294227700015
dc.identifier.doi10.1103/PhysRevB.84.085421
dc.citation.otherArticle Number: 085421
dc.citation.rankM21
dc.identifier.scopus2-s2.0-80052485206


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