Systematic ab initio study of curvature effects in carbon nanotubes

buir.contributor.orcidÇıracı, Salim|0000-0001-8023-9860en_US
dc.citation.epage153405-4en_US
dc.citation.issueNumber15en_US
dc.citation.spage153405-1en_US
dc.citation.volumeNumber65en_US
dc.contributor.authorGülseren, O.en_US
dc.contributor.authorYildirim, T.en_US
dc.contributor.authorÇıracı, Salimen_US
dc.contributor.bilkentauthorÇıracı, Salim
dc.date.accessioned2019-02-07T06:01:01Z
dc.date.available2019-02-07T06:01:01Z
dc.date.issued2002en_US
dc.departmentDepartment of Physicsen_US
dc.description.abstractWe investigate curvature effects on geometric parameters, energetics, and electronic structure of zigzag nanotubes with fully optimized geometries from first-principle calculations. The calculated curvature energies, which are inversely proportional to the square of radius, are in good agreement with the classical elasticity theory. The variation of the band gap with radius is found to differ from simple rules based on the zone folded graphene bands. Large discrepancies between tight binding and first-principles calculations of the band gap values of small nanotubes are discussed in detail.en_US
dc.identifier.doi10.1103/PhysRevB.65.153405en_US
dc.identifier.issn0163-1829
dc.identifier.urihttp://hdl.handle.net/11693/48978
dc.language.isoEnglishen_US
dc.publisherAmerican Physical Societyen_US
dc.relation.isversionofhttp://doi.org/ 10.1103/PhysRevB.65.153405en_US
dc.source.titlePhysical Review Ben_US
dc.titleSystematic ab initio study of curvature effects in carbon nanotubesen_US
dc.typeArticleen_US
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