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Spectroscopic Evidence and Molecular Simulation Investigation of the Interaction Between Pyrene Molecules and Carbon Nanotubes

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The interaction between pyrene molecules and single-walled carbon nanotubes (SWNTs) or multi-walled carbon nanotubes (MWNTs) was studied by fluorescence, FTIR, Raman spectroscopy and molecular simulation. The carbon nanotubes were incubated in pyrene solution and dried for characterization. A broadband fluorescence emission at 463 nm of the incubated samples was observed, which is similar to that of pyrene excimers but shifts to shorter wavelength. The typical FTIR bands of pyrene shift to lower wavenumbers in the incubated samples. D- and G-bands in Raman spectra of SWNTs also shift to low frequencies. All these spectroscopic evidences reveal the stronger stacking interaction between the nanotubes and pyrene molecules over the pyrene dimers, which leads to the formation of pyrene-carbon nanotube complexes. The systems of SWNTs and pyrene molecules were also studied with molecular simulation. It was found from the binding energy calculation that a stronger interaction presents between the pyrene molecule and the nanotube. In addition, the simulation gives some structural information about the pyrene-nanotube complex, such as the staggered conformation of pyrene on nanotube. The effect of defects in carbon nanotube sidewall was also discussed.
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Keywords: CARBON NANOTUBES; FLUORESCENCE; INFRARED SPECTROSCOPY; MOLECULAR SIMULATION; PYRENE; RAMAN SPECTROSCOPY

Document Type: Research Article

Publication date: 2007-07-01

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  • Journal for Nanoscience and Nanotechnology (JNN) is an international and multidisciplinary peer-reviewed journal with a wide-ranging coverage, consolidating research activities in all areas of nanoscience and nanotechnology into a single and unique reference source. JNN is the first cross-disciplinary journal to publish original full research articles, rapid communications of important new scientific and technological findings, timely state-of-the-art reviews with author's photo and short biography, and current research news encompassing the fundamental and applied research in all disciplines of science, engineering and medicine.
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