Diffusion growth mechanism of penta-twinned Ag nanocrystals from decahedral seeds

JM Cui and S Phul and KA Fichthorn, JOURNAL OF CHEMICAL PHYSICS, 158, 164707 (2023).

DOI: 10.1063/5.0146305

Crystals with penta-twinned structures can be produced from diverse fcc metals, but the mechanisms that control the final product shapes are still not well understood. By using the theory of absorbing Markov chains to account for the growth of penta-twinned decahedral seeds via atom deposition and surface diffusion, we predicted the formation of various types of products: decahedra, nanorods, and nanowires. We showed that the type of product depends on the morphology of the seed and that small differences between various seed morphologies can lead to significantly different products. For the case of uncapped decahedra seeds, we compared predictions from our model to nanowire morphologies obtained in two different experiments and obtained favorable agreement. Possible extensions of our model are indicated.

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