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A DFT study on equilibrium geometries, stabilities, and electronic properties of small bimetallic Na-doped Au n (n = 1-9) clusters: comparison with pure gold clusters

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Abstract

A systematic study on the geometric structures, relative stabilities, and electronic properties of small bimetallic Au n Na (n = 1-9) clusters has been performed by means of first-principle density functional theory calculations at the PW91PW91 level. The results show that the optimized ground-state isomers adopt planar structures up to n = 5, and the Na-capped geometries are dominant growth patterns for n = 6-9. Dramatic odd-even alternative behaviors are obtained in the second-order difference of energies, fragmentation energies, highest occupied-lowest unoccupied molecular orbital energy gaps, and chemical hardness for both Au n Na and Au n+1 clusters. It is found that Au5Na and Au6 have the most enhanced stability. Here, the size evolutions of the theoretical ionization potentials are in agreement with available experimental data, suggesting a good prediction of the lowest energy structures in the present study. In addition, the charge transfer has been analyzed on the basis of natural population analysis.

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Acknowledgments

This work was supported by the Doctoral Education Fund of Education Ministry of Chain (No. 20050610011) and the National Natural Science Foundation of China (No. 10974138).

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Authors and Affiliations

  1. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, 610065, China

    Yan-Fang Li, Xiao-Yu Kuang, Ai-Jie Mao & Ya-Ru Zhao

  2. International Centre for Materials Physics, Academia Sinica, Shenyang, 110016, China

    Xiao-Yu Kuang

  3. Department of Opto-Electronics Science and Technology, Sichuan University, Chengdu, 610065, China

    Yang Li

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  1. Yan-Fang Li
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Correspondence to Xiao-Yu Kuang.

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Li, YF., Kuang, XY., Mao, AJ. et al. A DFT study on equilibrium geometries, stabilities, and electronic properties of small bimetallic Na-doped Au n (n = 1-9) clusters: comparison with pure gold clusters. J Mol Model 18, 329–338 (2012). https://doi.org/10.1007/s00894-011-1073-9

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