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Journal Article

Surface diffusion on a lattice with two non-equivalent adsorption sites: repulsive interactions


Conrad,  Horst
Fritz Haber Institute, Max Planck Society;

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Chvoj, Z., Cháb, V., & Conrad, H. (1999). Surface diffusion on a lattice with two non-equivalent adsorption sites: repulsive interactions. Surface Science, 426(1), 8-25. doi:10.1016/S0039-6028(99)00178-8.

Cite as: https://hdl.handle.net/21.11116/0000-0008-C745-A
We calculated the surface diffusion coefficient D as a function of coverage in the quasi-chemical approximation of a system of particles on a square lattice with two non-equivalent binding sites characterized by different activation energies E1 and E2 for diffusion. A short-range repulsive interaction between particles in the nearest neighbour non-equivalent sites is considered, resulting in the modification of these energies by δE. The thermodynamic and kinetic parts of D have been calculated separately, in order to estimate their contribution to the diffusivity at different concentrations. It has been found that D exhibits a step-like increase at a critical coverage Θc which varies from Θc=0.33 for δE=0 to Θc=0.5 for E1=E2. The origin of the concentration dependence of D is discussed in terms of the repulsion strength between particles and their jump-rate through the sites existing on the surface.