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Geometric, stability, and electronic properties of gold-doped Pd clusters (Pd n Au, n = 3~20)

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Abstract

The structure, stability, and electronic properties of Pd n Au (n = 3~20) clusters are studied by density functional theory. The results show that the clusters studied here prefer three-dimensional structures even with very small atom number. It is found that the binding energies of Pd n Au clusters are higher than the corresponding pure Pd n clusters with the same atom number. Most Pd n Au clusters studied here are magnetic with magnetic moments ranging from 1.0 to 7.0 μ B. The dissociation energies of Pd atoms are lower than the doped gold atom, that is the doped Au atom will increase the mother clusters stability and activity.

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Acknowledgments

This work is supported by Science and Technology Commission of Shanghai Municipality (No. 14ZR1431100) and the National Natural Science Foundation of China (No. 61404085).

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Authors and Affiliations

  1. Department of Physics, Shanghai Normal University, Shanghai, 200234, People’s Republic of China

    Hao Huan, Yan Chen, Tao Wang & Xiang Ye

  2. Department of Applied Physics, Chongqing University, Chongqing, 400044, People’s Republic of China

    Xiao Gu

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  1. Hao Huan
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  2. Yan Chen
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  3. Tao Wang
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  4. Xiang Ye
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  5. Xiao Gu
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Correspondence to Xiang Ye or Xiao Gu.

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Huan, H., Chen, Y., Wang, T. et al. Geometric, stability, and electronic properties of gold-doped Pd clusters (Pd n Au, n = 3~20). J Nanopart Res 18, 349 (2016). https://doi.org/10.1007/s11051-016-3666-9

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