Structural lubricity of physisorbed gold clusters on graphite and its breakdown: Role of boundary conditions and contact lines

The sliding motion of gold slabs adsorbed on a graphite substrate is simulated using molecular dynamics. The central quantity of interest is the mean lateral force, that is, the kinetic friction rather than the maximum lateral forces, which correlates with the static friction. For most setups, we find Stokesian damping to resist sliding. However, velocity-insensitive (Coulomb) friction is observed for finite-width slabs sliding parallel to the armchair direction if the bottom-most layer of the three graphite layers is kept at zero stress rather than at zero displacement. Although the resulting kinetic friction remains much below the noise produced by the erratic fluctuations of (conservative) forces typical for structurally lubric contacts, the nature of the instabilities leading to Coulomb friction could be characterized as quasi-discontinuous dynamics of the Moiré patterns formed by the normal displacements near a propagating contact line. It appears that the interaction of graphite with the second gold layer is responsible for the symmetry break occurring at the interface when a contact line moves parallel to the armchair rather than to the zigzag direction.