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

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 C60 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.