The self-diffusion mechanisms of single adatoms on the Cu(110) surface were studied using molecular dynamics simulation and a many-body potential within the second-moment approximation of the tight-binding model. From a detail trajectory analysis a variety of diffusion mechanisms were found, hopping being the favoured one and the migration energies were deduced for the most important among them. At high temperatures, saturation in diffusion frequency for both hopping and exchange mechanisms was observed, indicating that the diffusion proceeds via complicated and concerted movements. In addition, the formation energy for the spontaneous creation of the vacancy-adatom pair was estimated and was in good agreement with the experiment. Furthermore, from the temperature dependence of the relaxed adatom positions it was found that the adatom exhibited strong contraction compared to the bulk interlayer spacing, attaining -20% at high temperatures.

Self-Diffusion Processes of Copper Adatom on Cu(110) Surface by Molecular Dynamics Simulations. Evangelakis, G.A., Papageorgiou, D.G., Kallinteris, G.C., Lekka, C.E., Papanicolaou, N.I.: Vacuum, 1998, 50[1-2], 165-69