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Theoretical Study on the Structures and Thermal Properties of Ag–Pt–Ni Trimetallic Clusters

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Abstract

The structures and thermal properties of Ag–Pt–Ni ternary nanoclusters varying with different compositions and sizes are studied by Monte Carlo and molecular dynamics simulations. It can be found that silver atoms tend to occupy the surface and platinum atoms favor the subsurface occupation, whereas the inner is occupied by nickel atoms due to the different surface energies and lattice parameters. In addition, there is a non-monotonous relationship between the melting points and compositions of Ag–Pt–Ni ternary nanoclusters according to molecular dynamics simulations. In addition, a linear decrease in melting point with \(N^{ - 1/3}\) is found for both monometallic and trimetallic clusters. This behavior is consistent with Pawlow’s law.

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Acknowledgments

This work is supported by the National Natural Science Foundation of China (21576008, 91334203), BUCT Fund for Disciplines Construction and Development (Project No. XK1501), Fundamental Research Funds for the Central Universities (Project No. buctrc201530 and PT1613-01), and “Chemical Grid Project” of BUCT.

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Authors and Affiliations

  1. State Key Laboratory of Organic–Inorganic Composites, International Research Center for Soft Matter, Beijing University of Chemical Technology, Beijing, 100029, China

    Chengcheng Wei, Zheng Zhao, Adrian Fisher & Daojian Cheng

  2. State Key Laboratory of Chemical Resource Engineering, Beijing University of Chemical Technology, Beijing, 100029, China

    Chengcheng Wei & Jiqin Zhu

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  1. Chengcheng Wei
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  2. Zheng Zhao
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  3. Adrian Fisher
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  4. Jiqin Zhu
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  5. Daojian Cheng
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Correspondence to Jiqin Zhu or Daojian Cheng.

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Wei, C., Zhao, Z., Fisher, A. et al. Theoretical Study on the Structures and Thermal Properties of Ag–Pt–Ni Trimetallic Clusters. J Clust Sci 27, 1849–1861 (2016). https://doi.org/10.1007/s10876-016-1068-x

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