Abstract
A systematic study on the equilibrium geometries and electronic properties of Y-doped gold clusters has been studied by density functional theory calculations. The stability and electronic properties of doped gold clusters are similar to that of pure gold clusters. Their inonization potential and electron affinities alter with odd-even oscillation as a function of the number of atoms. The magic-number behaviour is observed in the Y-doped gold cluster cations, which is in good agreement with the mass spectrum experiment. Thus Au2Y+ and Au6Y+ are more stable than other clustered cations. The most stable isomers of the Y-doped gold cluster tend to have the maximized coordination number of Au atom.
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