Over the last two decades, ligand-protected gold nanoclusters (Au NCs) have experienced continued interest due to their controlled synthesis with atomic precision, “magic-number” stability, and unique, tunable properties. Despite the success in the synthesis of a series of Au NCs, their solubility behavior as a function of size, shape, and type of ligands on their surface is not well understood. Herein, we use Density Functional Theory calculations to systematically investigate key physicochemical properties that affect Au NC solubility. We focus on ten experimentally determined NCs ranging from 21 to 133 Au atoms, exhibiting various shapes and stabilized by five different ligands. Our results reveal that the type of ligands and NC symmetry (shape) control the ligand-solvent interactions and the NC dipole moment and polarizability, which in turn, regulate the overall solubility behavior. Our results are in excellent agreement with experimental observations rationalizing solubility trends across a wide range of NC sizes. Furthermore, we demonstrate how our methodology can elucidate peculiar solubility behavior for certain Au NCs.

Revealing the peculiar solubility of some atomically-precise gold nanoclusters

2019 Fall National Meeting

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