Using atomistic simulations based upon empirical potential and density-functional theory, a study was made of the irradiation of single-walled carbon nanotubes with carbon ions. According to the impact location on the surface of the nanotube, the incident threshold energies of defect formation were predicted to be 19, 35 and 45eV, respectively. The displacement threshold energy was investigated by using the collision dynamic method, and a reasonable value of 17.59eV was deduced by eliminating the thermal effect induced by the collision. Finally, the formation energy of a single vacancy was calculated using the ab initio method.

Impact Energy Dependence of Defect Formation in Single-Walled Carbon Nanotubes. C.Zhang, F.Mao, F.S.Zhang, Y.Zhang: Chemical Physics Letters, 2012, 541, 92-5