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Structures and electronic properties of germanium-doped Ni n clusters, n = 13–23

  • Structure of Matter and Quantum Chemistry
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Abstract

The magnetic property and electronic properties such as binding energy, charge transfer, ionization potential and electron affinity of the Ni n–1Ge (n = 13–23) neutral and ionic clusters have been studied using the density functional theory calculations with the PBE exchange-correlation energy functional. The calculated total magnetic moments decrease with the addition of Ge atom. Both the calculated ionization potential and electron affinity exhibit an oscillating behavior as the cluster size increases.

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Authors and Affiliations

  1. Physics and Electronic Engineering Department, Xinxiang University, Xinxiang, 453003, P.R. China

    Wei Song

  2. School of International Education and Exchange, Xinxiang University, Xinxiang, 453003, P.R. China

    Hua-qiang Li

  3. Physics and Electronic Engineering College, Nanyang Normal University, Nanyang, 473061, P.R. China

    Chao-zheng He

  4. International Joint Research Laboratory of Nano-Micro Architecture Chemistry and Institute of Theoretical Chemistry, Jilin University, Changchun, Jilin, 130012, P.R. China

    Wei Zhang

Authors
  1. Wei Song
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  2. Hua-qiang Li
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  3. Chao-zheng He
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  4. Wei Zhang
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Correspondence to Wei Zhang.

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Song, W., Li, Hq., He, Cz. et al. Structures and electronic properties of germanium-doped Ni n clusters, n = 13–23. Russ. J. Phys. Chem. 91, 2180–2187 (2017). https://doi.org/10.1134/S0036024417110322

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  • DOI: https://doi.org/10.1134/S0036024417110322

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