Effects of molecular rovibrational states and surface topologies for molecule-surface interaction: chemisorption dynamics of D2 collision with rigid Ni surfaces
Abstract:A quasiclassical and micro-canonical molecular dynamic simulation techniques have been applied for D 2 (v, j) + Ni-surface collision systems. Dissociative adsorptions of a D 2 molecule on the rigid low index (100), (110) and (111), surfaces of the nickel are investigated to understand the effects of the different surfaces, impact sites and the initial rovibrational states of the molecule on molecule-surface collisions. Interactions between the molecule and the Ni surfaces are mimicked by a LEPS potential. Diss… Show more
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