From bandgap engineering in shelled semiconductor nanocrystals to supported heterogeneous catalysts, nanoscale inorganic interfaces often determine the emergent properties of the resulting structures. There are now many strategies for interface engineering in nanostructures via direct synthesis methods including controlled sequential cation exchange, epitaxial and non-epitaxial metal deposition, etc. Yet, predictive chemical principles remain rare. In a recent report, we have shown the mechanism of metal incorporation onto a Cu<sub>2-x</sub>Se nanocrystal substrate, can be predicted via possible changes to the starting cubic lattice. Secondary metal incorporations that maintain mutually orthogonal lattice vectors result in the formation of cation exchanged products. However, multimetallic chalcogenide phases that would result in phases with lower symmetries do not form, and instead deposit as homogeneous metals on the surface of the Cu<sub>2-x</sub>Se substrates. These results suggest a synthesis design rule that relies on an intrinsic property of the material, not the reaction pathway, and indicates that more such factors may be found in other particle and synthetic systems – a potential principle in a broader framework of synthetic design for these structures. To challenge our findings, we use the principles identified in the bimetallic system to create ternary metal chalcogenide particles, and find that the symmetry of the resulting crystal structures remains a powerful predictive tool.

Connecting cation exchange and metal deposition outcomes via Hume–Rothery-like design rules using copper selenide nanoparticles

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