Non-covalent functionalization of single wall carbon nanotubes and graphene by a conjugated polymer
Type
ArticleKAUST Department
Computational Physics and Materials Science (CPMS)Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Date
2014-07-07Permanent link to this record
http://hdl.handle.net/10754/346745
Metadata
Show full item recordAbstract
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 LettersPublisher
AIP PublishingJournal
Applied Physics Lettersae974a485f413a2113503eed53cd6c53
10.1063/1.4886968