Abstract
In this study, the kinetics of a diatomic hydrogen molecule's impact with an atomic copper cluster (Cu9) is studied via quasi-classical molecular dynamics, utilizing the technique of molecular dynamics (MD) simulations. The minimum geometry of the cluster was obtained by the thermal quenching method. The embedded potential expresses the interaction between atoms of the cluster, while the LEPS (London-Eyring-Polanyi-Sato) potential studies the interaction between gas atoms and the cluster. The reaction pathway, (dissociative adsorption of the molecule on the cluster) is considered. The probability of dissociative chemisorption, and reaction cross-section, were computed as a function of the hydrogen molecule's initial rovibrational states (vi, ji), the collision energy, impact parameter, and the cluster's temperature.