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First-principles study of medium-scale X-atoms-doped nickel clusters Nin−1X (X = C, Si, Ge, Sn, Pb; n = 19–23)

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Abstract

Structural, electronic and magnetic properties of the neutral and ionic Nin−1X (X = C, Si, Ge, Sn, Pb; n = 19–23) clusters have been investigated using the density functional theory calculations with the PBE exchange–correlation energy functional. The calculations have shown that for the most stable structures of all Nin−1X clusters, only Si atom prefers to locate in the center position, while for the other atoms, the impurity usually adopts the surface position. Based on the most stable Nin−1X clusters, the properties including binding energy per atom, embedding energy, charge transfer, ionization potentials, electron affinities and especially magnetic properties have been discussed.

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Acknowledgements

The authors thank National Natural Science Foundation of China for financial support (Grant Nos: 11705157 and 21673220). This work is also supported by Natural Science Foundation of He’nan Department of Education (Grant No: 18B430012) and the ninth group of key disciplines in He’nan province (Grant No. 2018119). We are grateful to Computing Center of Jilin Province for essential support.

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Author notes

  1. Wei Song and Peng-Fei Ma have contributed equally.

Authors and Affiliations

  1. School of Science, Henan Institute of Technology, Xinxiang, 453003, People’s Republic of China

    Wei Song

  2. School of 3D Printing, Xinxiang University, Xinxiang, 453003, People’s Republic of China

    Wei Song & Peng-fei Ma

  3. School of Physics and Electronic Engineering, Xinxiang University, Xinxiang, 453003, People’s Republic of China

    Zhe Fu & Jin-long Wang

  4. Institute of Theoretical Chemistry, Jilin University, Changchun, 130012, Jilin, People’s Republic of China

    Wei Zhang

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  1. Wei Song
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  2. Peng-fei Ma
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  3. Zhe Fu
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  4. Jin-long Wang
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  5. Wei Zhang
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Correspondence to Jin-long Wang or Wei Zhang.

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Song, W., Ma, Pf., Fu, Z. et al. First-principles study of medium-scale X-atoms-doped nickel clusters Nin−1X (X = C, Si, Ge, Sn, Pb; n = 19–23). Theor Chem Acc 139, 28 (2020). https://doi.org/10.1007/s00214-019-2533-z

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