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

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

2001-12-18

arxiv.org/abs/physics/0112053v2

Physics

Atomic and Molecular Clusters

6 pages, 7 figures

Scientific paper

10.1103/PhysRevB.66.035418

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.

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