A long-term scale molecular dynamics simulation of a Co adatom on an unreconstructed Au(111) surface was performed from 140 to 870K. The Co and Au were modelled by using many-body potentials determined within the second-moment approximation of

tight-binding theory. From 260 to 750K, the diffusion obeyed an Arrhenius behavior described by:

D (cm2/s) = 5.8 x 10-4 exp[-0.160(eV)/kT]

Above 810K, an exchange of Co adatoms with Au surface atoms was observed.

Long-Time Scale Molecular Dynamics Study of Co Diffusion on the Au(111) Surface. H.Bulou, O.Lucas, M.Kibaly, C.Goyhenex: Computational Materials Science, 2003, 27[1-2], 181-5