We have undertaken a systematic study of the diffusion barriers encountered by Cu adatoms or very small clusters in various atomic geometries, with the purpose of finding a simple formula able to provide a good estimation of the diffusion barriers as a function of the atomic environment of the diffusing atom. The final aim is to use them as input in a Kinetic Monte Carlo (KMC) code. Indeed, in this type of simulation it is quite risky to consider only a few diffusion mechanisms and, since it is obviously impossible to calculate a priori all of them, a simple expression is highly desired. KMC then allows one to simulate long time scale processes much faster especially when a simple expression is available to estimate barriers.
M.C. Marinica, C. Barreteau, M.C. Desjonquères and D. Spanjaard. Influence of short-range adatom-adatom interactions on the surface diffusion of Cu on Cu(111). Phys. Rev. B 70. 075415 (2004)