Molecular Dynamic Simulation on the Collision of a Diatomic Hydrogen Molecule with Copper Atomic Cluster

Abstract

This study has provided valuable information about the kinetic of collision of a diatomic Hydrogen/ Deuterium molecules with Copper atomic cluster (cu9) at different temperatures scales. The minimum geometry of the cluster was obtained by using thermal quenching method. The reactive channel of the Cu9 (T) and H2 (v,j) molecules collision system is studied via quasi classical molecular dynamics simulation techniques (MD). The potential energy representing the reaction was chosen to be the embedded- atom potential model (EAM), that represent the interaction between the atoms in the cluster. The interaction between the molecule and the cluster was modeled by LEPS (London- Eyring- Polany- Sato) potential energy function. Both channels, the reactive (dissociate adsorption of the molecule on the cluster) and the non - reactive (in elastic scattering of the molecule from the cluster) are considered. Dissociative chemisorption probability, reaction cross section, and rate constant were computed as a function of the initial rovibrational states of molecule (vi, ji), collision energy, impact parameter, and cluster's temperature. The studies demonstrated that among all function’s changes, the increment of translation energy enhance the reactivity. The H2 / D2 isotopic effect on the dissociation probability was also studied. The reaction cross section shows a significant strong isotope effects for the cluster and that the hydrogen molecule was always have a greater cross section than heavier deuterium molecule. The inelastic scattering probability was studied as a function of the collision energy of the molecule and the impact parameter. As expected, in the non reactive channel at higher translation energy the dissociation probability increases and the inelastic scattering probability decreases. Key Words : Molecular Dynamics Simulation, Clusters, Dissociative Chemisorptions, Copper, Hydrogen, Deuterium