Chemical functionalization of carbon nanotubes through energetic radical collisions

Classical molecular dynamics simulations are used to model the bombardment of a bundle of single walled carbon nanotubes by CH3 radicals impacting with incident energies of 10, 45, and 80 eV. The simulations show that there is a high probability of adhesion of either the radicals or their fragments to the nanotube walls at all the incident energies considered. They therefore predict a pathway to the chemical functionalization of the walls of carbon nanotubes. The simulations also show how at 80 eV the incident radicals can induce crosslinking between the nanotubes.