Böyükata M.Güvenç Z.B.Jackson B.Jellinek J.2024-07-222024-07-22200100207608http://akademikarsiv.cbu.edu.tr:4000/handle/123456789/20438The reactive and scattering channels of the D2(v, j) + Ni(100) collision system are studied using quasiclassical molecular dynamics simulations. The interaction between the D2 and the atoms of the surface is modeled by a LEPS (London-Eyring-Polani-Sato) potential energy function. The molecule is aimed at three different impact sites (atop, bridge, and center) of a rigid Ni(100) surface along the normal direction with various collision energies ≤1.0 eV. Dissociative chemisorption probabilities are computed for different rotational states of the molecule. Probability distributions of the final rovibrational states of the ground-state D2 molecule scattered from those impact sites are also computed as a function of the collision energy. Higher collision energy results in excitation of higher rotational and/or vibrational states of the scattered molecule. At collision energies below 0.1 eV an indirect dissociation mechanism (through molecular adsorption) dominates the reaction.EnglishAll Open Access; Bronze Open AccessAtomic physicsChemisorptionComputer simulationDeuteriumDissociationGround stateMathematical modelsMolecular vibrationsNickelPotential energyProbability distributionsSurface phenomenaCollision systemMolecular adsorptionMolecular dynamics simulationsPotential energy functionRovibrational statesMolecular dynamicsArticle10.1002/qua.1306