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Structure and Electronic Properties of Neutral and Anionic X-Doped Medium-Sized Mg16 (X = Co, Fe, Ni) Clusters

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Abstract

Projects about magnesium-based doped of transition metal have constantly attracted much attention in cluster science, while the research of Co, Fe, Ni doped Mid-Sized Mg16 clusters has not been reported. Here, the geometric construction and electronic properties of neutral and negative Mg16X (X = Co, Fe, Ni) clusters were researched by unbiased CALYPSO structure search codes and subsequent DFT calculations at the B3PW91 level. The results show that Fe and Co atoms are more likely to replace the central bits of the caged Mg170/− cluster, but the excellent and stable configuration of the Mg170/− cluster is perfectly maintained. Simultaneously, the doping of Co and Fe can cause the cluster to produce the corresponding magnetic moment. The caged Mg16Co− clusters with a central Co atom have good binding energy, local charge transfer and HOMO–LUMO gap according to stability analysis, which indicates that Mg16Co− clusters has better relative stability. In addition, it is found that there is an intense interaction between Mg-3s, p and Co-3d AO (molecular orbitals) through the analysis of molecular orbitals and adaptive natural density partitioning (AdNDP), which may be the main reason for the high stability of Mg16Co− clusters.

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Acknowledgements

This work was supported by the Innovation Fund of Postgraduate Sichuan University of Science & Engineering (Grant Nos. y2020073, y2021008), and the Innovation and Entrepreneurship Training Program of Sichuan Province (Grant Nos. S202010622080, S202010622082, S202110622032).

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Authors and Affiliations

  1. School of Physics and Electronic Engineering, Sichuan University of Science & Engineering, Zigong, 643000, China

    Hong Ming Jiang, Yu Quan Yuan, Qing Yang Li, Xin Cheng Zhang, Jing Yang & Hong Bing Huang

  2. Department of Applied Physics, Chengdu University of Technology, 610059, Chengdu, China

    Yan Fei Hu

  3. Department of Physics, Chengdu Experimental Foreign Languages School, Chengdu, 611134, China

    Wei Lin

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  1. Hong Ming Jiang
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  2. Yan Fei Hu
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Correspondence to Yu Quan Yuan.

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Jiang, H.M., Hu, Y.F., Yuan, Y.Q. et al. Structure and Electronic Properties of Neutral and Anionic X-Doped Medium-Sized Mg16 (X = Co, Fe, Ni) Clusters. J Clust Sci 34, 911–920 (2023). https://doi.org/10.1007/s10876-022-02269-8

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