Collisional Reactions of Energetic Methane Molecules withSingle-Walled Carbon Nanotubes

Abstract

We study the collisions of energetic methane molecules withsingle-walled carbon nanotubes in the incident energy range from 5 to100 eV using classical molecular dynamics simulations combined withab initio calculations. The methane molecules can be decomposedinto different hydrocarbon radicals, e.g. CHn (n = 1–3), in thecollisions depending on the incident energy. Chemical functionalizationof the single-walled carbon nanotubes resulting from the chemicaladsorption of these hydrocarbon radicals on the outside wall ofsingle-walled carbon nanotubes can be achieved simultaneously. Somestable adsorption configurations of hydrocarbon-functionalizedsingle-walled carbon nanotubes are also presented based on abinitio calculations.