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Monte Carlo Simulations for Carbon Nanotubes Intercalated with Different Atomic Species

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We performed Monte Carlo simulations for single- and double-walled carbon nanotubes intercalated with different atomic species (Fe, Ni, Co, and B). A relationship was established between the length of a carbon nanotube and the number as well as the type of the intercalating atoms. Carbon nanotube systems intercalated with Ni, Co, and B were shown to be more stable with temperature and retained a greater internal concentration of the intercalate atoms compared to the case of Fe intercalated systems where a substantial extrusion of atoms was observed as a result of thermal treatment.


Document Type: Research Article


Publication date: 2007-09-01

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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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