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• W2024691337 startingPage "3993" @default.
• W2024691337 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." @default.
• W2024691337 created "2016-06-24" @default.
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• W2024691337 date "2011-05-03" @default.
• W2024691337 modified "2023-09-23" @default.
• W2024691337 title "Selective Wrapping and Supramolecular Structures of Polyfluorene–Carbon Nanotube Hybrids" @default.
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• W2024691337 doi "https://doi.org/10.1021/nn200564n" @default.
• W2024691337 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/21526767" @default.
• W2024691337 hasPublicationYear "2011" @default.
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