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dc.contributor.authorYildirim, T.en_US
dc.contributor.authorGülseren, O.en_US
dc.contributor.authorÇıracı, Salimen_US
dc.date.accessioned2019-02-06T06:07:01Z
dc.date.available2019-02-06T06:07:01Z
dc.date.issued2001en_US
dc.identifier.issn1098-0121
dc.identifier.urihttp://hdl.handle.net/11693/48905
dc.description.abstractAn extensive first-principles study of fully exohydrogenated zigzag (n,0) and armchair (n,n) single-wall carbon nanotubes (CnHn), polyhedral molecules including cubane, dodecahedrane, and C60H60 points to crucial differences in the electronic and atomic structures relevant to hydrogen storage and device applications. CnHn’s are estimated to be stable up to the radius of a ~8,8! nanotube, with binding energies proportional to 1/R. Attaching a single hydrogen to any nanotube is always exothermic. Hydrogenation of zigzag nanotubes is found to be more likely than armchair nanotubes with similar radius. Our findings may have important implications for selective functionalization and finding a way of separating similar radius nanotubes from each other.en_US
dc.language.isoEnglishen_US
dc.source.titlePhysical Review B - Condensed Matter and Materials Physicsen_US
dc.relation.isversionofhttps://doi.org/10.1103/PhysRevB.64.075404en_US
dc.subjectPhysicsen_US
dc.titleExohydrogenated single-wall carbon nanotubesen_US
dc.typeArticleen_US
dc.departmentDepartment of Physicsen_US
dc.citation.spage075404-1en_US
dc.citation.epage075404-5en_US
dc.citation.volumeNumber64en_US
dc.citation.issueNumber7en_US
dc.identifier.doi10.1103/PhysRevB.64.075404en_US
dc.publisherAmerican Physical Societyen_US
dc.contributor.bilkentauthorÇıracı, Salim
dc.identifier.eissn1550-235X
buir.contributor.orcidÇıracı, Salim|0000-0001-8023-9860en_US


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