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Ab initio molecular orbital (MO) and density functional theory (DFT) calculations were applied to surface diffusion analysis of a zinc adatom on a zinc (001) surface. An energetic contour map for surface diffusion of adatoms on surfaces of terrace, step, and kink sites were drawn to evaluate the activation energies for surface diffusion of each path. These sites' potential energies were higher in the order of terrace, step, and kink. The activation energy for surface diffusion on the terrace and through the step is considerably low. These results were consistent with the general terrace–step–kink model proposed for epitaxial growth during metal deposition. Validation of activation energy obtained by MO calculation is discussed along with remaining problems of MO calculation applied to electrochemical systems.

DFT Calculation of Surface Diffusion of Zinc Adatom on Zinc Crystal Surface