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Density-functional investigation of gold cluster anions doped with gallium: Au n Ga– (1 ⩽ n ⩽ 8)

  • Structure of Matter and Quantum Chemistry
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Abstract

The equilibrium geometric, relative stabilities, electronic and magnetic properties of small Au n Ga– clusters (1 ⩽ n ⩽ 8), in comparison with pure gold cluster anions are investigated systematically within the framework of the first-principles density functional calculations at the PW91PW91 level. The calculations reveal that the impure gallium atom changes the structure of pure gold clusters. The most stable structures of Au n Ga– (4 ⩽ n ⩽ 8) prefer three-dimensional structures. The VDE, fragmentation energies and the secondorder difference energies and the HOMO–LUMO gaps for the lowest-energy structures of Au n Ga– and Au- n+1 (1 ⩽ n ⩽ 8) clusters show an even-odd oscillation along with the cluster size. Meanwhile the above results indicate the doping gallium atom enhance the stability of the clusters. It is must be pointed out that Au2Ga– cluster is the most stable. Finally, we research the natural population analysis (NPA) of Au- n+1 (1 ⩽ n ⩽ 8) clusters. The results indicate that Ga atom attracts electron from the Au atom except for the Au Ga–cluster.

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Authors and Affiliations

  1. Department of Chemistry and Material Science, Shanxi Normal University, Linfen, 041004, PR China

    Xiao-hui Song, Cai-yun Zhang, Lei Zhang, Jian Zhang & Bing-qiang Wang

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  1. Xiao-hui Song
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  2. Cai-yun Zhang
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  3. Lei Zhang
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  5. Bing-qiang Wang
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Correspondence to Cai-yun Zhang.

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Song, Xh., Zhang, Cy., Zhang, L. et al. Density-functional investigation of gold cluster anions doped with gallium: Au n Ga– (1 ⩽ n ⩽ 8). Russ. J. Phys. Chem. 89, 1853–1862 (2015). https://doi.org/10.1134/S0036024415100349

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