Rotational effects in the dissociation of H-2 on metal surfaces studied byab initio quantum-dynamics calculations

By performing six-dimensional quantum-dynamical calculations on potential e nergy surfaces derived from density functional theory total-energy calculat ions, we have determined the sticking probability of H-2 on Rh(100), Pd(100 ) and Ag(100). In particular, we have focused on the dependence of the stic king probability on the initial rotational state of the impinging hydrogen beam. The dynamical results are related to features of the relevant potenti al energy surface. (C) 1999 Elsevier Science B.V. All rights reserved.