Surface temperature effect on the scattering of D₂(v = 0, j = 0)-Cu(111) system

Abstract

We perform four-dimensional (4D⊗2D) as well as six-dimensional (6D) quantum dynamics on a parametrically time- and temperature-dependent effective Hamiltonian for D₂(v, j)-Cu(111) system, where such effective potential has been derived through a mean-field approach between molecular degrees of freedom and surface modes with Bose-Einstein probability factor for their initial state distribution. We present the convergence of the theoretically calculated sticking probabilities employing 4D⊗2D quantum dynamics with increasing number of surface atoms as well as layers for rigid surface and the surface at a particular temperature, where the temperature-dependent sticking probabilities appear exclusively dictated by those surface modes directed along the Z-axis. The sticking and state-to-state transition probabilities obtained from 6D quantum dynamics are shown as a function of initial kinetic energy of the diatom at different surface temperature. Theoretically calculated sticking probabilities display the similar trend with the experimentally measured one.