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dc.contributor.authorJiwuer, Jilili
dc.contributor.authorAbdurahman, Ayjamal
dc.contributor.authorGülseren, Oğuz
dc.contributor.authorSchwingenschlögl, Udo
dc.date.accessioned2015-03-17T06:05:07Z
dc.date.available2015-03-17T06:05:07Z
dc.date.issued2014-07-07
dc.identifier.citationNon-covalent functionalization of single wall carbon nanotubes and graphene by a conjugated polymer 2014, 105 (1):013103 Applied Physics Letters
dc.identifier.issn0003-6951
dc.identifier.issn1077-3118
dc.identifier.doi10.1063/1.4886968
dc.identifier.urihttp://hdl.handle.net/10754/346745
dc.description.abstractWe report first-principles calculations on the binding of poly[(9,9-bis-(6-bromohexylfluorene-2,7-diyl)-co-(benzene-1,4-diyl)] to a (8,0) single wall carbon nanotube (SWCNT) and to graphene. Considering different relative orientations of the subsystems, we find for the generalized gradient approximation a non-binding state, whereas the local density approximation predicts reasonable binding energies. The results coincide after inclusion of van der Waals corrections, which demonstrates a weak interaction between the polymer and SWCNT/graphene, mostly of van der Waals type. Accordingly, the density of states shows essentially no hybridization. The physisorption mechanism explains recent experimental observations and suggests that the conjugated polymer can be used for non-covalent functionalization.
dc.publisherAIP Publishing
dc.relation.urlhttp://scitation.aip.org/content/aip/journal/apl/105/1/10.1063/1.4886968
dc.rightsArchived with thanks to Applied Physics Letters
dc.titleNon-covalent functionalization of single wall carbon nanotubes and graphene by a conjugated polymer
dc.typeArticle
dc.contributor.departmentComputational Physics and Materials Science (CPMS)
dc.contributor.departmentMaterial Science and Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalApplied Physics Letters
dc.eprint.versionPublisher's Version/PDF
dc.contributor.institutionDepartment of Physics, Bilkent University, 06800 Ankara, Turkey
dc.contributor.institutionDepartment of Physics, Bilkent University, 06800 Ankara, Turkey
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)
kaust.personSchwingenschlögl, Udo
kaust.personJiwuer, Jilili
refterms.dateFOA2018-06-13T16:14:50Z


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