The energetics of defects on the (100), (110) and (111) surfaces of these metals were studied by using effective medium theory. Among the calculated data were the surface energy, the energies of certain reconstructions, the formation energies of steps and islands, and the activation energy for the diffusion of adatoms. It was found that, for a static substrate, the adsorption potential was far too steep, the formation energy of adatom-vacancy pairs was too high, and the activation energy for the diffusion of adatoms was too high; especially along the <110> direction on (110) surfaces. The surface energies, surface relaxation, and surface relaxation energy increased in the order: (111) - (100) - (110). The formation energy of the defects increased in the order: steps, kinks, missing row reconstructions, adatom-vacancy pairs. In the case of adatom diffusion on terraces, the change in energy of the diffusing atom, the change in energy of the surrounding atoms, and the change in energy due to relaxation, made approximately equal contributions to the activation energy. The contribution which arose from relaxation decreased the maximum value and changed the shape of the barrier.

P.Stoltze: Journal of Physics - Condensed Matter, 1994, 6[45], 9495-517