The effect of particle-hole symmetry on the behavior of the tracer diffusion coefficient as well as the jump diffusion coefficient was analyzed. The coefficients were obtained by performing a random walk of individual atoms in a two-dimensional square lattice at monolayer, using the n-fold way Monte Carlo simulation. Different hopping mechanisms were introduced to study the effect of particle-hole symmetry. For hopping kinetics where the initial-state interactions were involved, the diffusion coefficient at high coverage falls several orders of magnitude due to the effect of particle-hole symmetry. For hopping kinetics where the final-state interactions were present, the effect was the opposite. For those involving both initial- and final-state interactions, like the so-called interaction kinetics, the effect of particle-hole symmetry was also discussed. This effect seems to be critical for repulsive lateral interactions, for which the behavior of the diffusion coefficients was modified by introducing the particle-hole symmetry condition.

Effect of Particle-Hole Symmetry on the Behavior of Tracer and Jump Diffusion Coefficients. J.J.Torrez Herrera, G.A.Ranzuglia, S.J.Manzi, V.D.Pereyra: Physical Review E, 2013, 87[5], 052101