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Probing the effect of carbon doping on structures, properties, and stability of magnesium clusters

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Abstract

The geometrical structures, energetic and electronic properties, and stability of the carbon-doped magnesium clusters have been systematically investigated and compared with those of host magnesium clusters. The evolutions of binding energy, the second difference in energy, dissociation energy, adsorption energy of C, HOMO–LUMO gap, vertical ionization potential, and hardness with the size of the MgnC (n = 1–12) clusters have been obtained and analyzed. Results reveal that most lowest lying MgnC clusters are in triplet state, which is different from the situation of pure magnesium clusters or carbon-doped Ben clusters. The MgnC cluster begins to favor an endohedral geometry when the number of Mg atoms exceeds three, and the transition from planar to three-dimensional structures is found to occur at Mg3C. Among the studied series, the Mg8C and Mg11C clusters have relatively higher electronic stability and are less likely to dissociate. Their special stability can be rationalized from the perspective of cluster shell model. In particular, Mg11C with 26 valence electrons can also be considered as a magic cluster featuring a closed-shell configuration.

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Acknowledgements

This work was supported by the National Natural Science Foundation of China (Grant Nos. 21573089, 51872057, 21673093), the "13th Five-Year" Science and Technology Research Project of Jilin provincial education department (Grant Nos. JJKH20190117KJ, JJKH20190121KJ), and the Natural Science Foundation of FuJian Province (2020J01147). Chen W thanks the supports from Minjiang Scholar and startup fund for high-level talent at Fujian Normal University.

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  1. Institute of Theoretical Chemistry, College of Chemistry, Jilin University, 2 Liutiao Road, Changchun, 130023, People’s Republic of China

    Cui-Mei Li, Di Wu, Xiao Tian, Dan Yu, Ying Li & Wei Chen

  2. Fujian Provincial Key Laboratory of Advanced Materials Oriented Chemical Engineering, Engineering Research Center of Industrial Biocatalysis, Fujian Province Higher Education Institutes, College of Chemistry and Materials Science, Fujian Normal University, Fuzhou, 350007, People’s Republic of China

    Wei Chen

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  1. Cui-Mei Li
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Li, CM., Wu, D., Tian, X. et al. Probing the effect of carbon doping on structures, properties, and stability of magnesium clusters. Theor Chem Acc 140, 111 (2021). https://doi.org/10.1007/s00214-021-02810-4

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