Simulation study on radius dependence in rare-gas atoms injection into single-wall carbon nanotubes

With molecular dynamics (MD) simulation, a model was established to investigate the radius dependence of rare-gas atoms (He, Ne, Ar) injection into the sidewall of the single-wall carbon nanotubes (SWNTs). The probabilities of the formation of endohedral X@SWNT complexes as a function of incident energies were carefully observed for the SWNTs with different radii. We have compared the maximal probabilities of different rare-gas atoms and different radii of SWNTs. It seems more difficult to form endohedral complexes for larger SWNTs, especially when the incident atom is bigger.