A study was made of the self-diffusion of single adatoms on Pd(111) surfaces using molecular-dynamics simulations and a semi-empirical many-body interatomic potential for Pd; obtained within the second-moment approximation to the tight-binding model. The diffusion coefficient of Pd adatoms was computed, and was found to exhibit Arrhenius behavior. The migration energy and pre-exponential factor were determined from the Arrhenius diagram and compared with scanning tunnelling investigations of the Pd/Pd(111) system. It was concluded that the computed results were in better agreement with the experimental data than were those of previous computational work. The temperature dependence of the mean-square displacements and the relaxation of both surface atoms and adatoms in the normal to the surface direction were also obtained.

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