Structure and energetics of small gold nanoclusters and their positive ions.

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We performed density functional theory calculations at the PW91PW91/LANL2DZ, PW91PW91/Stuttgart 1997, PW91PW91/CRENBL, B3LYP/LANL2DZ, and SVWN5/LANL2DZ levels of theory to attain the minimum-energy structures of neutral and cationic gold clusters of up to nine gold atoms. We locate the 2D-to-3D (two-dimensional to three-dimensional) transition in cationic clusters as occurring between Au(8) (+) and Au(9) (+). We also demonstrate that we can correlate the 2D-to-3D transition in cationic clusters with a linear extrapolation of the energy differences of the lowest-lying 2D and 3D structures of cluster sizes below the transition. We then use the same approach to predict that the 2D-to-3D transition occurs in neutral clusters at Au(11); this is confirmed by locating 3D Au(11) structures that are lower in energy than the best 2D structures reported to date. We examine the effects of choice of basis sets and exchange-correlation functionals on the relative stabilities and other properties of the calculated structures. Finally we find that there is good agreement between calculated and experimental data for clusters with up to six constituent atoms. For clusters with more than seven atoms, there are significant differences observed between the calculated and experimental properties using SVWN5/LANL2DZ, but there is still good agreement for the other levels of theory used.

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