Steered molecular dynamics simulations on the peeling and shearing of carbon nanotubes on a silicon substrate

Steered molecular dynamics simulations were performed to investigate the peeling and shearing behavior of a single-walled carbon nanotube lying on a silicon substrate. Both the constant velocity and the constant force methods were applied to explore the adsorption of carbon nanotube and silicon substrate, and the efficiency of the two simulation methods was compared via a few representative examples. We examined the influences of the peeling angle, the shearing velocity, the initial distance between the carbon nanotube and the substrate, the connection point with the virtual ideal spring, the tube radius, as well as the 5-7-7-5 and radius defect of the carbon nanotube. The numerical results coincide well with relevant experimental results. This work is helpful for the application of carbon nanotubes in silicon-based microelectronics.