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Li+ and Li Interactions with Carbon Nanocage Structures

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Abstract:

Molecular dynamics simulations have been carried out to explore the structural properties of Li and Li+ confined inside single-walled carbon nanotubes (SWCNTs) and fullerene molecules. C–Li, C–Li+, Li–Li and Li+–Li+ interactions have been represented by pair functions and parameterized for the corresponding interactions. C–C interactions have been modeled by Tersoff potential. Open-ended SWCNTs with various sizes and chirality, as well as fullerenes with various sizes have been considered in the simulations. C–Li interaction is stronger than that of C–Li+. Endohedral Li+ doping caused structural deformations in C60. It has been found that for both Li and Li+ cases endohedral doping is favorable with respect to exohedral doping. This result is valid for both fullerenes and nanotubes.

Keywords: CARBON NANOTUBES; FULLERENES; LITHIUM DOPED CARBON NANOSTRUCTURES

Document Type: Research Article

DOI: http://dx.doi.org/10.1166/jnn.2008.D021

Publication date: February 1, 2008

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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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