Non-covalent functionalization of single wall carbon nanotubes and graphene by a conjugated polymer

Handle URI:
http://hdl.handle.net/10754/346745
Title:
Non-covalent functionalization of single wall carbon nanotubes and graphene by a conjugated polymer
Authors:
Jilili, Jiwuer; Abdurahman, Ayjamal; Gülseren, Oğuz; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
Abstract:
We 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.
KAUST Department:
Physical Sciences and Engineering (PSE) Division
Citation:
Non-covalent functionalization of single wall carbon nanotubes and graphene by a conjugated polymer 2014, 105 (1):013103 Applied Physics Letters
Publisher:
AIP Publishing
Journal:
Applied Physics Letters
Issue Date:
7-Jul-2014
DOI:
10.1063/1.4886968
Type:
Article
ISSN:
0003-6951; 1077-3118
Additional Links:
http://scitation.aip.org/content/aip/journal/apl/105/1/10.1063/1.4886968
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division

Full metadata record

DC FieldValue Language
dc.contributor.authorJilili, Jiwueren
dc.contributor.authorAbdurahman, Ayjamalen
dc.contributor.authorGülseren, Oğuzen
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2015-03-17T06:05:07Zen
dc.date.available2015-03-17T06:05:07Zen
dc.date.issued2014-07-07en
dc.identifier.citationNon-covalent functionalization of single wall carbon nanotubes and graphene by a conjugated polymer 2014, 105 (1):013103 Applied Physics Lettersen
dc.identifier.issn0003-6951en
dc.identifier.issn1077-3118en
dc.identifier.doi10.1063/1.4886968en
dc.identifier.urihttp://hdl.handle.net/10754/346745en
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.en
dc.publisherAIP Publishingen
dc.relation.urlhttp://scitation.aip.org/content/aip/journal/apl/105/1/10.1063/1.4886968en
dc.rightsArchived with thanks to Applied Physics Lettersen
dc.titleNon-covalent functionalization of single wall carbon nanotubes and graphene by a conjugated polymeren
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journalApplied Physics Lettersen
dc.eprint.versionPublisher's Version/PDFen
dc.contributor.institutionDepartment of Physics, Bilkent University, 06800 Ankara, Turkeyen
dc.contributor.institutionDepartment of Physics, Bilkent University, 06800 Ankara, Turkeyen
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)en
kaust.authorSchwingenschlögl, Udoen
kaust.authorJilili, Jiwueren
All Items in KAUST are protected by copyright, with all rights reserved, unless otherwise indicated.