Chemical, jump and tracer diffusion coefficients, D, Dj and D*, respectively, for the case of nearest-neighbor repulsive interactions were determined by Monte Carlo simulations on a fixed square lattice. D was determined by the fluctuation autocorrelation function method and from the Kubo-Green equation, using values of <(δN)2>/<N> determined from isotherms. It was found that the two methods give essential agreement over the entire coverage and temperature range examined, 0.73 ≤ T/Tc ≤ 7.33, 0.1 ≤ θ ≤ 0.8. The changes in activation energies for D, D* and Dj as function of T and θ were determined and could be understood in terms of the phase diagram of the system.

A Monte Carlo Study of Surface Diffusion Coefficients in the Presence of Adsorbate-Adsorbate Interactions. I. Repulsive Interactions. C.Uebing, R.Gomer: The Journal of Chemical Physics, 1991, 95[10], 7626-35