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28 March 2024
 
  » arxiv » physics/0112053

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Density functional study of Au$_n$ (n=2-20) clusters: lowest-energy structures and electronic properties
Jinlan Wang ; Guanghou Wang ; Jijun Zhao ;
Date 18 Dec 2001
Subject Atomic and Molecular Clusters | physics.atm-clus
AbstractWe 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.
Source arXiv, physics/0112053
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