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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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Correspondence to Jin-long Wang or Wei Zhang.

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Song, W., Ma, P., 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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Keywords

  • Density functional theory
  • Magnetic moment
  • Charge transfer
  • Electronic property
  • Stability