Abstract
Far-from-equilibrium evolution of metallic nanocluster shapes is highly sensitive to the atomistic-level details of surface diffusion for diverse local surface configurations. A stochastic model was developed incorporating realistic values for the multiple diffusion barriers (contrasting previous unrealistic generic prescriptions) based upon insights from homoepitaxial film growth. Kinetic Monte Carlo simulation then elucidates the conversion of Ag nanocubes to Wulff polyhedra mediated by nucleation of new ${100}$ facets, the pinch-off of sufficiently elongated Ag nanorods, and key aspects of sintering for orientationally aligned Ag and Au nanoclusters. The time scale for sintering of Au nanoclusters observed in high-resolution transmission electron microscopy studies was also recovered.
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