Semiempirical Potentials for Pt/Cu(100) Surface Alloy Investigation

摘要

In this paper we present universal parameters of the second moment approximation to the tight-binding potentials for the Pt/Cu(111) and Pt/Cu(100) systems. The parameters are fitted and tested with both experimental and ab initio data. Potentials well reproduce values of bulk characteristics of Cu and Pt and also a lot of characteristic energies and diffusion barriers of considered systems. Calculated values of diffusion barriers predict the behavior which qualitatively agrees with the experimental results.