Selective Wrapping and Supramolecular Structures of Polyfluorene–Carbon Nanotube Hybrids

• DOI: 10.1021/nn200564n
• Publication Date: 2011-04-28T13:43:16Z
• Authors: Jia Gao; Maria Antonietta Loi; Elton José Figuei...; Maria Cristina do...
• Keywords: Polyfluorene; Chirality

We report on the photophysical properties of single-walled carbon nanotube (SWNT) suspensions in toluene solutions poly[9,9-dioctylfluorenyl-2,7-diyl](PFO). Steady-state and time-resolved photoluminescence spectroscopy near-infrared visible spectral regions are used to study interaction dispersed SWNTs with wrapped polymer. Molecular dynamics simulations PFO-SWNT hybrids were carried out evaluate energetics different wrapping geometries. The simulated fluorescence spectra region obtained by quantum chemical ZINDO-CI method, using a sampling structures from trajectories. tested schemes consider polymer chains aligned along axis, where chirality has minimal effect, or forming helical structures, preference for high chiral angles is evidenced. Moreover, affects structure favoring conformation. Simulations show that most stable hybrid system PFO-wrapped (8,6) nanotube, agreement experimentally observed selectivity.