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Theoretical Study on Structural Stability, Growth Behavior and Photoelectron Spectroscopy of Copper-Doped Germanium Clusters CuGen−/0 (n = 4–13)

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Abstract

Studies on Cu-doped germanium clusters in the neutral and mono-anion states CuGen−/0 (n = 4–13) are carried out employing a double-hybrid density functional mPW2PLYP scheme. The global minimal structure, spectral property, HOMO–LUMO gap, and stability of CuGen−/0 (n = 4–13) were confirmed. The results showed that the global minimal structures of the anionic clusters are Cu-substituted for a Ge in the ground state of anionic Gen+1− with n ≤ 8, and Cu atom is encapsulated into germanium cages starting from n = 9. For neutral, it is also Cu-encapsulated into cage-like Ge framework with n ≥ 9. The spectra information including adiabatic electron affinity, vertical detachment energy and simulated photoelectron spectroscopy were presented. The HOMO–LUMO gap, atomization energy, and second energy difference for CuGen−/0 (n = 4–13) clusters along with NICS of CuGe12− were evaluated to examine the thermodynamic and chemical stability. The results revealed that anionic cluster CuGe12− with a high-symmetry endohedral Ih configuration possessed a perfect thermodynamic stability and chemical reactivity, making it possible as appropriate building block for new multi-functional semiconductor materials.

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Acknowledgements

This study was supported by the National Natural Science Foundation of China (Grant No. 21863007), by the Science and Technology Plan Project in Inner Mongolia Autonomous Region (Grant No. JH20180633), and by Science research project of Inner Mongolia University of Technology (Grant No. BS2020023).

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Authors and Affiliations

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

    Xin Wang & Jucai Yang

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

    Xin Wang, Caixia Dong & Jucai Yang

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

    Caixia Dong

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Correspondence to Jucai Yang.

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Wang, X., Dong, C. & Yang, J. Theoretical Study on Structural Stability, Growth Behavior and Photoelectron Spectroscopy of Copper-Doped Germanium Clusters CuGen−/0 (n = 4–13). J Clust Sci 33, 403–412 (2022). https://doi.org/10.1007/s10876-021-01985-x

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