Collisional Reactions of Energetic Methane Molecules with Single-Walled Carbon Nanotubes

We study the collisions of energetic methane molecules with single-walled carbon nanotubes in the incident energy range from 5 to 100 eV using classical molecular dynamics simulations combined with ab initio calculations. The methane molecules can be decomposed into different hydrocarbon radicals, e.g. CH_n (n = 1-3), in the collisions depending on the incident energy. Chemical functionalization of the single-walled carbon nanotubes resulting from the chemical adsorption of these hydrocarbon radicals on the outside wall of single-walled carbon nanotubes can be achieved simultaneously. Some stable adsorption configurations of hydrocarbon-functionalized single-walled carbon nanotubes are also presented based on ab initio calculations.