Structure of Medium-Sized Au Clusters by First-Principles

Because of the importance in catalysis, nanoelectronics and biomedicine, gold nanoclusters have been the focus of intensive studies in the past decades. In this article, we review recent theoretical progresses on the lowest-energy structures for medium-sized Au clusters with 20–60 atoms using first-principles approaches. The systems we discussed include closed-packed clusters with ordered and disordered structures, fullerene-like cage clusters, tubular clusters, and pyramid-based clusters. The stabilization mechanism for each type of isomers was explained. These fascinating atomic structures not only represent novel spheroid molecules with interesting structures and properties, but also are potential building blocks for nanostructured materials and devices.