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

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    Type
    Article
    Authors
    Jiwuer, Jilili cc
    Abdurahman, Ayjamal
    Gülseren, Oğuz
    Schwingenschlögl, Udo cc
    KAUST Department
    Computational Physics and Materials Science (CPMS)
    Material Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2014-07-07
    Permanent link to this record
    http://hdl.handle.net/10754/346745
    
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    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.
    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
    DOI
    10.1063/1.4886968
    Additional Links
    http://scitation.aip.org/content/aip/journal/apl/105/1/10.1063/1.4886968
    ae974a485f413a2113503eed53cd6c53
    10.1063/1.4886968
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Material Science and Engineering Program; Computational Physics and Materials Science (CPMS)

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