Molecular dynamics simulation of motion of single-walled carbon nanotubes on graphite substrate

作者：Li Rui^*; Hu Yuan-Zhong; Wang Hui; Zhang Yu-Jun

来源：Acta Physica Sinica, 2006, 55(10): 5455-5459.

• molecular dynamics simulations
• carbon nanotubes
• kinetic energy
• commensuration

Motion of single-walled carbon nanotubes on graphite substrate is investigated by using molecular dynamics simulation in this paper. Following a relaxation to the equilibrium state, a uniform force is applied to carbon nanotubes for a period of time to set them into motion. After the applied force being removed, carbon nanotubes move relative to the substrate in decelerating speed until they come to a full rest in the end. Different tube radius and chiral angles are selected during simulation. The results show that motion of carbon nanotubes is mainly affected by the chiral angle but independent of tube radius. When the chiral angle is 30 degrees, periodic transition between sliding and rolling is observed due to the periodic change of atomic configuration during the motion. When chiral angle is between 28.3 degrees and 30 degrees, sliding and rotating take place at the same time. When chiral angle is less than 26.3 degrees, only sliding is observed. Different chiral angles result in different atomic configurations in the contact region between carbon nanotubes and graphite substrate, which gives rise to different styles of motion.

• 出版日期2006-10
• 单位清华大学