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


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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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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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).

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  • Nd-doped silicon clusters
  • Growth pattern
  • Structure and stability
  • Spectral property
  • Magnetic moment