Selectable functionalization of single-walled carbon nanotubes resulting from ${\mathrm{CH}}_n$ $(n=1\mathrm{}–3)$ adsorption

Chemical functionalization of single-walled carbon nanotubes with different hydrocarbon radicals through collisional reaction between energetic methane molecule and single-walled carbon nanotubes in the energy range from 5 to 100 eV has been studied by using classical molecular dynamics simulations combined with ab initio calculations. We find that through controlling the incident energy of the methane molecule, chemical decoration of single-walled carbon nanotubes with different hydrocarbon radicals ${\mathrm{CH}}_n$ $(n=1\mathrm{}–3)$ can be achieved. Various stable adsorption configurations and the corresponding electronic structures are studied based on ab initio calculations. It indicates that for the ${\mathrm{CH}}_3$ and CH radicals decorated (5,5) single-walled carbon nanotube, the density of states of the electrons is substantially modified.