Molecular dynamics simulation of metal coating on single-walled carbon nanotube

Behaviors of various metals coating on single-walled carbon nanotubes are simulated by molecular dynamics. Some of the potential parameter sets are derived by DFT calculations. The results indicate that each metal species can be smoothly coated on an isolated carbon nanotube, depending on the coating condition; however, continuous coating may not always be possible. The equilibrium position on the carbon nanotube is fixed; therefore, the coating is discontinuous for a large sized atom to reduce the distortion. The diffusion rate of the metal atoms is expressed in terms of the ratios of the binding energies of metal–metal and metal–carbon bonds.