title: Selective wrapping and supramolecular structures of polyfluorene-carbon nanotube hybrids.
abstract: We report on the photophysical properties of single-walled carbon nanotube (SWNT) suspensions in toluene solutions of poly[9,9-dioctylfluorenyl-2,7-diyl](PFO). Steady-state and time-resolved photoluminescence spectroscopy in the near-infrared and visible spectral regions are used to study the interaction of the dispersed SWNTs with the wrapped polymer. Molecular dynamics simulations of the PFO-SWNT hybrids in toluene were carried out to evaluate the energetics of different wrapping geometries. The simulated fluorescence spectra in the visible region were obtained by the quantum chemical ZINDO-CI method, using a sampling of structures obtained from the dynamics trajectories. The tested schemes consider polymer chains aligned along the nanotube axis, where chirality has a minimal effect, or forming helical structures, where a preference for high chiral angles is evidenced. Moreover, toluene affects the polymer structure favoring the helical conformation. Simulations show that the most stable hybrid system is the PFO-wrapped (8,6) nanotube, in agreement with the experimentally observed selectivity.
authors.affiliation: Zernike Institute for Advanced Materials, University of Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands.
authors.forename: Jia
authors.initials: J
authors.lastname: Gao
authors.forename: Maria Antonietta
authors.initials: MA
authors.lastname: Loi
authors.forename: Elton José Figueiredo
authors.initials: EJ
authors.lastname: de Carvalho
authors.forename: Maria Cristina
authors.initials: MC
authors.lastname: Dos Santos
mesh_terms: D003198:Computer Simulation; D005461:Fluorine / Q000737:chemistry*; D046911:Macromolecular Substances / Q000737:chemistry; D008422:Materials Testing; D008956:Models, Chemical; D008968:Molecular Conformation; D037742:Nanotubes, Carbon / Q000737:chemistry* / Q000648:ultrastructure*; D010316:Particle Size; D013499:Surface Properties
chemical_list: D046911:Macromolecular Substances; D037742:Nanotubes, Carbon; D005461:Fluorine