Dynamics of the D2 + Ni(100) collision system: Analysis of the reactive and inelastic channels

Böyükata M., Güvenç Z., Jackson B., Jellinek J.

International Journal of Quantum Chemistry, vol.84, no.1, pp.48-57, 2001 (SCI-Expanded, Scopus) identifier identifier

  • Publication Type: Article / Article
  • Volume: 84 Issue: 1
  • Publication Date: 2001
  • Doi Number: 10.1002/qua.1306
  • Journal Name: International Journal of Quantum Chemistry
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.48-57
  • Keywords: diatomic molecule, crystal surface, chemisorption, molecular surface collision, nickel, molecular dynamics
  • Manisa Celal Bayar University Affiliated: No

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.