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“Hot” Surface Activation of Molecular Complexes: Insight from Modeling Studies


  • MIUR-PRIN-2007 project “Microscopic features of chemical reactivity”, CNR-INSTM PROMO and CARIPARO Foundation within the project “Multi-layer optical devices based on inorganic and hybrid materials by innovative synthetic strategies” assisted financially the work.


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Rock-and-roll over hot floors: Theoretical modeling of the first activation stages of a Cu complex (see picture) on top of a heated surface (750 K) revealed two mobility regimes, a slow “bump-and-rock” diffusion over the surface and a fast “roll-and-go” motion accompanied by significant temperature-induced bond oscillations. This study enables a deeper insight into “hot” surface molecular activation processes.