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Molecular dynamics of the generation process of double-walled carbon nanotubes from peapods

✍ Scribed by Yasushi Shibuta; Shigeo Maruyama

Publisher: John Wiley and Sons
Year: 2006
Tongue: English
Weight: 897 KB
Volume: 35
Category: Article
ISSN: 1099-2871
DOI: 10.1002/htj.20115

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✦ Synopsis

Abstract

The generation process of a double‐walled carbon nanotube (DWNT) from a “peapod” was studied by classical molecular dynamics simulation. Starting from a peapod structure, defined by five C~60~ molecules inside a (10,10) single‐walled carbon nanotube (SWNT), polymerized fullerenes, a peanut‐like structure and an almost nanotube‐like structure were obtained under suitable conditions of temperature control. The mean distance between the two layers of the DWNT agreed with an experimental report that it is larger than the interlayer spacing found in multi‐walled carbon nanotubes (MWNTs). In addition, the chirality dependence of the potential energy of a DWNT on the relative chirality of its constituent tubes was examined using a 6‐12 Lennard‐Jones potential. It was found that the potential energy depends only on the distance between the two layers, not on the relative chiralities. © 2006 Wiley Periodicals, Inc. Heat Trans Asian Res, 35(4): 254–264, 2006; Published online in Wiley InterScience (www.interscience.wiley.com). DOI 10.1002/htj.20115

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