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A Multi Scale Theoretical Study of Li+ Interaction with Carbon Nanotubes

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We investigated the effect of the curvature in lithium storage at single-walled carbon nanotubes, with both ab-initio and Molecular Dynamics simulations. Our results show that the carbon rings of nanotubes develop strong cation- interactions with Li ion. These interactions result in positioning the alkali metal cation on top of a phenyl group. By using different types of carbon nanotubes it was revealed that the interaction is not affected by the type or the curvature of the nanotubes. Molecular Dynamics simulations of lithium intercalated nanotube bundles pointed at the fact that the cations remain attached to the nanotubes even at room temperature, with a maximum Li to C ratio of 1:2.1.
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Keywords: AB-INITIO; CARBON NANOTUBES; CATION-PI INTERACTION; LITHIUM STORAGE; MOLECULAR DYNAMICS

Document Type: Research Article

Publication date: 2006-12-01

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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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