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Decrypting the Structural, Electronic and Spectroscopic Properties of GeMgn+(n = 2–12) Clusters: A DFT Study

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Abstract

A detailed comprehensive theoretical study on the structures, electronic and spectroscopic properties of GeMgn+ (n = 2–12) clusters has been reported through CALYPSO program together with density functional theory (DFT). It is shown that the geometrical growth patterns of the ground state GeMgn+ clusters are tetrahedral-based in the size range of n from 5 to 7 and tent-based geometry at n = 8–12. GeMg8+ is found to has robust local stability and thus can be identified as a magic cluster. Charge transfer analysis indicates that germanium atoms are electron receivers in all clusters, while magnesium atoms are electron donors. Finally, the GeMg8+ has been further studied, including the relationship between its chemical bond properties and stability, infrared and Raman spectra.

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Acknowledgements

This work is partly supported by National Innovation and Entrepreneurship Training Program for College Students Grant No. 202010920018. Y.H.Liao acknowledges the support from The Scientific and Technological Research Program of Education Department of Hubei Province Grant no. B20172611 and Excellent Talents Foundation of Hubei Polytechnic University Grant no.16xjz01c. Furthermore, this work is also partly supported by the project of Fundamental Research Funds for the Central Universities (No. 2019CDYGYB011).

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Authors and Affiliations

  1. School of Mathematics and Physics, Hubei Polytechnic University, Huangshi, 435003, China

    Yan-Hua Liao

  2. School of Public Health, Hubei University of Medicine, Shiyan, 442000, China

    Jia Guo, **-Ji Deng & Ben-Chao Zhu

  3. Department of Physics & Mechanical and Electronic Engineering, Hubei University of Education, Wuhan, 430205, China

    Wei Dai

  4. College of Materials Science and Engineering, Chongqing University, Chongqing, 400044, China

    Lu Zeng

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  1. Yan-Hua Liao
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Liao, YH., Guo, J., Deng, PJ. et al. Decrypting the Structural, Electronic and Spectroscopic Properties of GeMgn+(n = 2–12) Clusters: A DFT Study. J Clust Sci 33, 1093–1101 (2022). https://doi.org/10.1007/s10876-021-02039-y

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