Abstract
The motion of adatoms on an fcc(111) surface is modeled. In light of recently revealed specific features of the potential energy surface, a new empirical potential taking into account the nonequivalence of fcc and hcp adsorption sites was proposed. The modeling was performed by the method of stochastic cycles, a new variety of MDM. Calculations were performed for the diffusion of oxygen atoms over a platinum surface. The potential energy surface was constructed based on experimental data and DFT calculations. An analysis demonstrated that the diffusion activation energy coincides with the static barrier while the preexponential factor is weakly temperature-dependent. Note, however, that the degree of asymmetry of the potential produces a significant effect on the preexponential factor: the changeover from a symmetric two-well potential to a strongly asymmetric single-well potential causes an increase in the preexponential factor by an order of magnitude.
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