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Study on the growth behavior and photoelectron spectroscopy of neodymium-doped silicon nanoclusters NdSin0/− (n = 8–20) with a double-hybrid density functional theory

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Abstract

Structural evolution, magnetic moment, and thermochemical and spectral properties of NdSin0/− (n = 8–20) nanoclusters were studied. Optimized structures for NdSin demonstrated that the configuration with quintet ground state prefers Nd-substituted for a Si of the most stable Sin + 1 (n = 8–11) structure to Nd-linked configuration with Si9 tricapped trigonal prism subcluster (n = 12–19). Finally, the configuration prefers to Nd-encapsulated into Si cage framework (n = 20). For anion, the evolution at the quartet state prefers Nd-linked structure for n = 8–19 (excluded 9), and prefers Nd-encapsulated structure of n = 20. The spectral information including electron affinity, vertical detachment energy, and simulated photoelectron spectroscopy were also observed. The 4f electrons of Nd atom in NdSin with n = 8–10 hardly participate in bonding, but take part in remaining neutral clusters and all anionic NdSin− clusters. The calculations of average bond energy, HOMO-LUMO gap, and chemical bonding analyses reveal that NdSi20− possesses perfect thermodynamic and ideal chemical stability, making it as the most appropriate constitutional units for novel multi-functional semiconductors.

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All data generated or analyzed during this study are included in this published article.

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Funding

This study was supported by the National Natural Science Foundation of China (Grant No. 21863007) and by the Science and Technology Plan Project in Inner Mongolia Autonomous Region (Gran No. JH20180633).

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Authors and Affiliations

  1. School of Chemical Engineering, Inner Mongolia University of Technology, Hohhot, 010051, People’s Republic of China

    Xueyan Dong, Zhaofeng Yang & Jucai Yang

  2. Inner Mongolia Key Laboratory of Theoretical and Computational Chemistry Simulation, Hohhot, 010051, People’s Republic of China

    Xueyan Dong, Zhaofeng Yang & Jucai Yang

  3. School of Energy and Power Engineering, Inner Mongolia University of Technology, Hohhot, 010051, People’s Republic of China

    Jucai Yang

Authors
  1. Xueyan Dong
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  2. Zhaofeng Yang
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  3. Jucai Yang
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Contributions

Conception and design: X. D, J.Y. Data collection and analysis: X.D., Z.Y., J.Y. Writing—original draft: X.D. Writing—review and editing: X.D., Z.Y., L.C.

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Correspondence to Jucai Yang.

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Dong, X., Yang, Z. & Yang, J. Study on the growth behavior and photoelectron spectroscopy of neodymium-doped silicon nanoclusters NdSin0/− (n = 8–20) with a double-hybrid density functional theory. J Mol Model 27, 86 (2021). https://doi.org/10.1007/s00894-020-04637-5

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  • DOI: https://doi.org/10.1007/s00894-020-04637-5

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