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A stable magnetic core–shell Cu12@Au30Pt12 molecule

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Abstract

Cu12@Au30Pt12, a stable core–shell molecule with Ih symmetry, has been designed and identified by using density functional theory. The Cu12@Au30Pt12 molecule consists of an icosahedral Cu12 core encapsulated by a Au30Pt12 pentakis icosidodecahedron shell composed of a Pt12 icosahedron and a Au30 icosidodecahedron. The dynamic and thermal stabilities of Cu12@Au30Pt12 are confirmed by vibrational frequency analysis and molecular dynamics simulations, respectively. The partial densities of states and frontier molecular orbitals both demonstrate the obvious characteristics of spd hybridizations. Furthermore, the Cu12@Au30Pt12 molecule exhibits magnetism with a total magnetic moment of 8 µB, which mainly comes from its Pt-5d states. A new assembled ice-sugar gourd-shaped [Cu12@Au30Pt11]n nanowire is obtained, and the results indicate that the nanowire is metallic and exhibits magnetism. The magnetic Cu12@Au30Pt12 molecule and [Cu12@Au30Pt11]n nanowire are potential candidates for applications in novel magnetic nanodevices and nanomaterials.

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Acknowledgements

This work is supported by the Natural Science Foundation of Hebei Province (Grant No. E2019105073). We would like to thank Dr. Qing-Fang Cheng for his help with the language.

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Authors and Affiliations

  1. Shijiazhuang Institute of Technology, Shijiazhuang, 050228, China

    Zhao-Hua Chen

  2. College of Physics and Hebei Advanced Thin Films Laboratory, Hebei Normal University, Shijiazhuang, 050024, China

    Zun Xie

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  1. Zhao-Hua Chen
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Zhao-Hua Chen conceived the calculation methods and the research contents, Zhao-Hua Chen and Zun Xie conducted the calculations and analysed the results. All authors reviewed and gave approval to the final version of the manuscript.

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Correspondence to Zhao-Hua Chen.

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Chen, ZH., Xie, Z. A stable magnetic core–shell Cu12@Au30Pt12 molecule. Theor Chem Acc 141, 56 (2022). https://doi.org/10.1007/s00214-022-02917-2

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