An interatomic potential was presented for Pt within the second-moment approximation of tight-binding theory. The potential was obtained by fitting the total energy of the metal, computed by first-principles augmented-plane-wave calculations as a function of the volume. This was used, in tandem with molecular-dynamics simulations, to study the diffusion of Pt adatoms and dimers on the Pt(111) surface. The diffusion coefficient of the adatoms and dimers was computed and was found to exhibit Arrhenius behavior. The migration energies and pre-exponential factors for hopping diffusion were also determined and compared with experimental data obtained by scanning tunnelling microscopy and field ion microscopy. Both quantities were found to be in good agreement with measurements. Moreover, a concerted adatom exchange diffusion mechanism was investigated at high temperatures, where there was an involvement of more than one surface atom.

Diffusion of Platinum Adatoms and Dimers on Pt(111) Surface by Molecular-Dynamics Simulation. Panagiotides, N., Papanicolaou, N.I.: International Journal of Quantum Chemistry, 2010, 110[1], 202-9