"Hot" Surface Activation of Molecular Complexes: Insight from Modeling Studies

The first activation stages of a Cu complex on top of a heated surface (750 K) are investigated by theoretical modelling. Two different types of mobility regimes intercalated by labile physisorption, i.e. a slow "bump-androck" diffusion over the surface and a fast "roll-and-go" motion accompanied by significant temperature-induced bonds oscillations, have been evidenced and described, enabling a deeper insight into "hot" surface molecular activation processes