We investigated a tribo-chemical reaction between molybdenum dithiocarbamate (MoDTC) and diamond-like carbon (DLC) films using tight-binding quantum chemical molecular dynamics method. First, we perform compression simulation for DLC films with linkage isomer of MoDTC (LI-MoDTC). Then, we observe the LI-MoDTC molecule adsorption on DLC surface with electron transfer from the LI-MoDTC molecule to the DLC surface. Next, we perform the friction simulation on the LI-MoDTC sandwiched between DLC films. S-Mo bond in the adsorbed LI-MoDTC molecule is dissociated during the sliding, which corresponds to the early reaction of the decomposition of LI-MoDTC. We propose that the electron transfer from LI-MoDTC to DLC films weakens the S-Mo bond and the mechanical force dissociates the weakened S-Mo bond during the decomposition of LI-MoDTC on the DLC surface.
