Molecular dynamics simulations of picotube peapods

Carbon picotubes are a promising starting point for the specific synthesis of nanotubes. In this context the interaction between nanotubes and picotubes is of particular interest. One potentially useful configuration evolves from inserting picotubes into a nanotube in a row in analogy to fullerene peapods. We perform temperature‐dependent molecular dynamics simulations on such a system consisting of three tetramer picotubes arranged along the axis of a (9,9) nanotube. Covering a temperature range from room temperature up to 3000 K we observe two different effects: First, our studies show oscillations of the tetramer molecules inside the nanotube. These eigenmodes include axial motion of the picotubes as well as various rotational patterns. Moreover, at sufficiently high temperatures breaking and formation of new bonds results in a structural reorganization, which under suitable conditions might yield a second, inner nanotube of defined chirality.