The self-diffusion of single adatoms on Pd(111) surfaces was studied by using molecular dynamics simulations, with a semi-empirical many-body interatomic potential for Pd (obtained within the second-moment approximation to the tight-binding model). The diffusion coefficient of the Pd adatoms was calculated, and was found to exhibit Arrhenius behavior. The migration energy and pre-exponential factor were deduced from the Arrhenius diagram and were compared with scanning tunnelling data on the Pd/Pd(111) system. It was concluded that the predicted results were in better agreement with experimental data, than were those of previous calculations.

Self-Diffusion on Pd (111) by Molecular Dynamics Simulation. N.I.Papanicolaou: Computational Materials Science, 2002, 24[1-2], 117-21