The stochastic wave function method for diffusion of alkali atoms on metallic surfaces

Abstract

The stochastic wave function method is proposed to study the diffusion regimes of alkali atoms on metallic surfaces. The Lindblad approach, based on the microscopic Hamiltonian information in the Caldeira–Leggett model, is presented and numerical calculations of the dynamics are carried out to characterize surface diffusion for two different systems: Na–Cu(111) and Li–Cu(111). Calculations of the intermediate scattering function for an isolated adsorbate are compared, in the Brownian limit, with results deduced from helium spin-echo (HeSE) experiments after reducing them to single adsorbate dynamics. To illustrate the method we present the dependence on momentum transfer and the temperature dependency. Results show that the experiment can be described at a quantitative level by the 1-D quantum model (reduced dimensionality).