Simulations on nanotribological properties of molecular deposition films

摘要

The nanotribological properties of molecular deposition films deposited on an Au substrate are studied theoretically for the first time. First, the structure and potential parameters of the molecular deposition film are calculated using quantum mechanics. Second, the film deposited on the Au (111) substrate after interaction with an Au tip is simulated by molecular dynamics simulations. It is found that in the process of compression the tilt angle and the potential energy of the molecules in the film near the tip both increase as the distance between the tip and film decreases. in the scan process, first a continuous slip and afterwards regular stick-slip occur; this is in agreement with the spatial structure.