•Our theoretical analysis provides the first detailed characterization of the energy landscapes and kinetics for reshaping of fcc metal nanocubes.
•Theory elucidates the high reshaping activation barrier seen in experiment.
Significance and Impact:
•Nano-synthesis produces metal nanocrystals with diverse non-equilibrium shapes tuned for optimal performance, e.g., in catalysis. But utility depends on the robustness of these shapes, thus motivating our analysis.
•Our stochastic atomistic model for reshaping realistically describes diffusive transfer of atoms across surface from edges to nucleate new layers on sides.
•Atomistic-level and coarse-grained evaluation of energetics along the reshaping pathway allows extraction of the effective barrier for reshaping.
King (Alex) C. Lai, Minda Chen, Ben Williams, Yong Han, Chia-Kuang Tsung, Wenyu Huang, and James W. Evans, Reshaping of Truncated Pd Nanocubes: ACS Nano 2020, 14, 8551-8561