Subnanometer metal clusters can exist in three states: bare or ligand-free; supported; ligand protected. We explore their structures, properties, and catalytic applications from a computational perspective. For the bare metal clusters, we are interested in structure evolution with the number of atoms; here we use first principles global minimization to show their interesting geometric and electronic structure evolution. For the ligand-protected metal clusters, we explore the metal-ligand interface and the role of the ligands in dictating cluster stability. Most important, we will show how thiolate-protected Au clusters can catalyze selective hydrogenation of α,β-unsaturated ketones to unsaturated alcohols on the cluster surface.

Subnanometer metal clusters from a computational perspective

251st National Meeting (2016)

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