Effects of surface corrugation on the molecular rotational dependence of H2 dissociative adsorption dynamics on Cu(100)

We investigate and discuss how surface corrugation affects the molecular rotational dependence of H2 dissociative adsorption dynamics on Cu(100) by performing six-dimensional (6D) quantum dynamics calculations. We calculate the dissociative adsorption probability as a function of the initial rotational state J and the normal energy Enorm of incident molecules, and compare with the dissociative adsorption results obtained by four-dimensional (4D) quantum dynamics calculations where the surface is treated as ¯at. In our calculation, for the case of normal incidence, the increase in dissociative adsorption probability with increasing Enorm and the non-monotonic behavior of dissociative adsorption probability with respect to J are suppressed on a corrugated surface as compared to that on a ¯at surface. # 2001 Elsevier Science B.V. All rights reserved