Theoretical and experimental studies of nucleation and interface structure between carbon nanotubes and metals

In this work, coating of various metals on carbon nanotubes was carried out by magnetron sputtering and molecular dynamics simulation. Transmission electron microscopy and simulation studies reveal that three modes of metal nucleation on the carbon nanotube surface: particle growth, island growth and film growth. The nucleation mode was mainly affected by three factors: the initial energy of the metal before reaching the carbon nanotube surface, the energy required for carbon nanotube to bond with metal, and the diffusion energy of metal atoms on the carbon nanotube surface. Based on the analysis of the jump trajectory, potential energy and temperature change of metal atoms in molecular dynamics simulation, the method of improving deposition ratios by alloying and increasing deposition rate was proposed and verified by simulation and experiments. These results provided us a new way to regulate the interface structure and nucleation model of carbon nanotubes and metals.