Nanotribology of self-assembled monolayer with a probe tip investigated using molecular dynamics simulations

The nanotribology of an alkanethiol self-assembled monolayer (SAM) under tilt contact with a scanning probe tip is studied using molecular dynamics (MD) simulations. The tilt contact is described in terms of the tilt angle and the magnitude of the specimen-tip separation. The effects of tilt angle and magnitude of the specimen-tip separation on the normal force, friction force, friction coefficient, shear strength of the tip-SAM junction, and self-recovery characteristics are evaluated during the scanning probe tip process at a temperature of 300 K. The simulation results clearly show that the magnitudes and periods of the normal force and friction force increase with decreasing magnitude of the specimen-tip separation due to a large change of the tilt angle of the SAM chains during the deformation and recovery stages. For scanning and indentation processes, the effect of the tilt angle of the probe tip on the normal force is more significant than that on the friction force for the SAM. The behaviors of interfacial contact forces, friction coefficient, and shear strength strongly depend on the number of interacting atoms and the contact area, which increases with decreasing magnitude of the specimen-tip separation and increasing tilt angle of the probe tip. The self-recovery of SAM is significantly affected by the magnitude of the specimen-tip separation; the recovery ability of SAM is worse for magnitude of the specimen-tip separation below -0.9 nm with a large tilt angle of the probe tip.