Research paperSize dependence of vacancy migration energy in ionic nano particles: A potential energy landscape perspective

- The energy landscapes of vacancy diffusion in ionic nano particles are revealed.
- Topological features of the landscapes are visualized by a graph-based analysis.
- The most probable paths of vacancy migration enhanced by the surface are identified.
- Size-dependence of diffusion rate is characterized by mean first-passage time.

Size dependence of vacancy migration energy in ionic nano particles is investigated by analysis of potential energy surfaces in potassium chloride clusters. Numerical methods are used to find almost all local minima and transition states for vacancy migration in clusters of different sizes, and reveal characteristic features of energy surface structure. It is shown that migration energy is significantly lower near a cluster surface than near a cluster core, and the mean first-passage time for migration of a vacancy decreases with cluster size. These results are consistent with observations of high diffusion rates in small clusters.

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