2014
DOI: 10.1063/1.4886968
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Non-covalent functionalization of single wall carbon nanotubes and graphene by a conjugated polymer

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 betwee… Show more

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Cited by 24 publications
(18 citation statements)
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“…SWNT diodes exhibit excellent power conversion efficiencies when illuminated, due to improved diode properties [194]. Non-covalent doping can tune the doping type and degree of the SWNT without producing structure defects [195]. The diameter of SWCNT can be used to control its energy gap to produce the p-n junction diodes with different characteristics [196].…”
Section: Carbon Nanotube-based Diodes Field-effect Transistors and mentioning
confidence: 99%
“…SWNT diodes exhibit excellent power conversion efficiencies when illuminated, due to improved diode properties [194]. Non-covalent doping can tune the doping type and degree of the SWNT without producing structure defects [195]. The diameter of SWCNT can be used to control its energy gap to produce the p-n junction diodes with different characteristics [196].…”
Section: Carbon Nanotube-based Diodes Field-effect Transistors and mentioning
confidence: 99%
“…First-principles studies on the interaction of conjugated polymers with (8, 0) SWCNT and (10 × 10) graphene sheet was investigated by Jilili et al [69], to confirm the experimental observation that polymers are suitable for noncovalent functionalization. The GGA approximation was predicted to be inadequate in describing the physisorbed systems, whereas LDA and vdW corrected GGA yield conclusive results.…”
Section: Noncovalent Functionalization Using Polymersmentioning
confidence: 92%
“…Unfortunately, graphene has a tendency to aggregate in most solvents because of the van der Waals between the graphene layers, which restricting the efficient applications of graphene over a large scale [5]. In order to overcome the limit, intensive research has been devoted to the modification of graphene by covalent [6,7] and non-covalent [8,9] methods. However, covalent linkage usually leaves some sp 3 carbons in graphene which will result in the damage of electrochemical properties of graphene.…”
Section: Introductionmentioning
confidence: 99%