Diffusion on a fcc (111) surface in the presence of repulsion and non-equivalent adsorption sites

Abstract

Diffusion on a fcc(111) surface will be studied theoretically. Diffusion proceeds through non-equivalent hcp and fcc sites with different adsorption energy. Repulsive interaction between particles in the first neighbour sites and change of saddle point energy due to interaction are included. In this model the repulsion to the next neighbour site results in the inadequately increased diffusion coefficient. The large difference of adsorption energy between hcp and fcc sites depresses diffusion at higher coverages and diffusion coefficient has maximum at Θ=1/2. Inclusion of the change of the saddle point energy reduces increase of D and results in a tame local minimum, emphasizing a local maximum.