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Transition metal-doped Bn (n = 7−10) clusters: confirmation of a circular disk Jellium model

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Abstract

Using a genetic algorithm combined with density functional theory calculations, we have performed a systematic global search for the low-lying structures of 4d and 5d transition metal (M)-doped Bn clusters with n = 7–10. Diverse structural patterns have been identified as the ground state for MBn clusters, i.e., half-sandwich for early transition metal dopants, wheel-like configuration for middle transition metal dopants, quasi-planar and umbrella-like structures for late transition metal dopants. Among them, the half-sandwich RhB7, IrB7, RuB8 and OsB8; wheel-like IrB9; and umbrella-like AgB9 and AuB9 clusters have relatively high stability, which are not only stabilized by the closed-shell occupation following a circular disk Jellium model, but also enhanced by aromaticity with the π bonds distributed over the circular disk. Our results not only enrich the family of 2D superatomic clusters but also advance the fundamental understanding of the metal-doped boron clusters.

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Acknowledgements

This work was supported by the National Natural Science Foundation of China (91961204, 11804076, 11974068 and 11904251), the Fundamental Research Funds for the Central Universities of China (DUT20LAB110) and the Supercomputing Center of Dalian University of Technology. We thank Prof. Vijay Kumar in Shiv Nadar University for stimulating discussions.

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Authors and Affiliations

  1. State Key Laboratory of Metastable Materials Science and Technology and Key Laboratory for Microstructural Material Physics of Hebei Province, School of Science, Yanshan University, Qinhuangdao, 066004, China

    Xue Wu

  2. Key Laboratory of Materials Modification by Laser, Ion and Electron Beams (Dalian University of Technology), Ministry of Education, Dalian, 116024, China

    Xue Wu, Yuqing Wang, Si Zhou, Maodu Chen & Jijun Zhao

  3. Nanocluster Laboratory, Institute of Molecular Science, Shanxi University, Taiyuan, 030006, China

    Xiaoyun Zhao & Sidian Li

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  1. Xue Wu
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Correspondence to Si Zhou or Jijun Zhao.

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Wu, X., Wang, Y., Zhao, X. et al. Transition metal-doped Bn (n = 7−10) clusters: confirmation of a circular disk Jellium model. Eur. Phys. J. Plus 136, 328 (2021). https://doi.org/10.1140/epjp/s13360-021-01315-0

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