Molecular Dynamics of Generation Process of Double-Walled Carbon Nanotubes from Peapods

Abstract

We have performed a molecular dynamics simulation of the generation process of double-walled carbon nanotubes from peapods. Starting from a peapod with five C₆₀ molecules inside a (10, 10) SWNT, polymerized fullerenes, peanuts-like structure and almost nanotube structure were obtained under the suitable temperature control. Mean distance between inner and outer tube agreed with experimental report that was larger than that of MWNTs when the structure was almost nanotubes. Furthermore, the most stable pair of DWNTs by the difference of the chirality of inner tubes was explored. As a result, it was demonstrated that the potential energy by van der Waals force between tubes simply depends on the distance between tubes.