First-principles investigation on Au @(ZnO) (n = 6-16) core-shell nanoparticles: structure stability and catalytic activity.

A family of Au @(ZnO)[Formula: see text] ([Formula: see text]-16) cluster-assembled nanoparticles are studied by density-functional theory calculations. Different sizes, up to 100 atoms, are considered for several compositions. For each n, we design and construct a converged model for Au @(ZnO)[Formula: see text] to analyze the coupling effect of adding Au atoms into ZnO outer shell. Among the optimized geometrical structures, we find that [Formula: see text]@(ZnO)[Formula: see text] has the most stable structure. The electronic properties, optical properties and catalytic activity of the [Formula: see text]@(ZnO)[Formula: see text] core-shell have been systematically investigated, which also shows consistency with the experimental results. It is found that forming a core-shell structure enhances the visible-light photocatalytic ability and [Formula: see text]@(ZnO)[Formula: see text] core-shell structure has a high catalytic efficiency for the reaction CO oxidation.