Density functional study of Au${}_n$ (n=2-20) clusters: lowest-energy structures and electronic properties

Abstract

We have investigated the lowest-energy structures and electronic properties of the Au${}_n$(n=2-20) clusters based on density functional theory (DFT) with local density approximation. The small Au${}_n$ clusters adopt planar structures up to n=6. Tabular cage structures are preferred in the range of n=10-14 and a structural transition from tabular cage-like structure to compact near-spherical structure is found around n=15. The most stable configurations obtained for Au${}_{13}$ and Au${}_{19}$ clusters are amorphous instead of icosahedral or fcc-like, while the electronic density of states sensitively depend on the cluster geometry. Dramatic odd-even alternative behaviors are obtained in the relative stability, HOMO-LUMO gaps and ionization potentials of gold clusters. The size evolution of electronic properties is discussed and the theoretical ionization potentials of Au${}_n$ clusters compare well with experiments.

6 pages, 7 figures

References in corpus (1)

• Molecular geometry optimization with a genetic algorithm

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