Dynamics of the D2 + Ni(100) collision system: Analysis of the reactive and inelastic channels
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2001
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Abstract
The 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.
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Atomic physics , Chemisorption , Computer simulation , Deuterium , Dissociation , Ground state , Mathematical models , Molecular vibrations , Nickel , Potential energy , Probability distributions , Surface phenomena , Collision system , Molecular adsorption , Molecular dynamics simulations , Potential energy function , Rovibrational states , Molecular dynamics