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Electronic properties of the partially hydrogenated armchair carbon nanotubes
dc.creator | Šljivančanin, Željko | |
dc.date.accessioned | 2018-03-01T21:56:33Z | |
dc.date.available | 2018-03-01T21:56:33Z | |
dc.date.issued | 2011 | |
dc.identifier.issn | 1098-0121 | |
dc.identifier.uri | https://vinar.vin.bg.ac.rs/handle/123456789/4460 | |
dc.description.abstract | By 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.relation | info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/171033/RS// | |
dc.rights | restrictedAccess | en |
dc.source | Physical Review B: Condensed Matter and Materials Physics | en |
dc.title | Electronic properties of the partially hydrogenated armchair carbon nanotubes | en |
dc.type | article | en |
dcterms.abstract | Шљиванчанин Жељко; | |
dc.citation.volume | 84 | |
dc.citation.issue | 8 | |
dc.identifier.wos | 000294227700015 | |
dc.identifier.doi | 10.1103/PhysRevB.84.085421 | |
dc.citation.other | Article Number: 085421 | |
dc.citation.rank | M21 | |
dc.identifier.scopus | 2-s2.0-80052485206 |
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020 - Laboratorija za teorijsku fiziku i fiziku kondenzovane materije
Department of Theoretical Physics and Condensed Matter Physics