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Theoretical study of geometry and electronic properties of medium-sized doped clusters Li2Bn0/− (n = 1–12)

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Abstract

In this paper, the geometric structure and physicochemical properties of Li2Bn0/− (n = 1–12) clusters were investigated using CALYPSO structure prediction software in combination with density functional theory at B3LYP/6-311G level. The results suggest that the doping of Li atoms has a significant effect on the ground state geometry of the Bn clusters. The stability changes with the increase in the number of boron atoms. Then two stable ground state structures, Li2B8 and Li2B9, are selected for further analyzing their molecular orbitals and bonding properties. It is demonstrated that the stability of the Li2Bn0/− (n = 1–12) clusters originates from the sp hybridization between B–B and Li–B. It is expected that this work can provide some references for future research on boron-based nanomaterials.

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Data Availability Statement

This manuscript has no associated data or the data will not be deposited. All data generated or analysed during this study are included in this published article.

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Acknowledgements

The authors are grateful to the Innovation Fund of Postgraduate Sichuan University of Science & Engineering (Grant No. y2021008, Y2022014), the Opening Project of Sichuan Province University Key Laboratory of Bridge Non-destruction Detecting and Engineering Computing (Grant No. 2020QYJ02), and the Innovation and Entrepreneurship Training Program of Sichuan Province (Grant No. S202110622032). This work was supported by Sichuan University of Science & Engineering High Performance Computing Center provided computational.

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YYW: Investigation, writing-original draft. YQY: Investigation, methodology. YYL: Writing—review and editing, investigation, software. HY: Supervision, funding acquisition. JHG: Investigation, visualization. GLC: Conceptualization, funding acquisition. YFH: Software, funding acquisition. JY: Data curation.

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Correspondence to Yu Quan Yuan.

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Wang, Y.Y., Yuan, Y.Q., Li, Y.Y. et al. Theoretical study of geometry and electronic properties of medium-sized doped clusters Li2Bn0/− (n = 1–12). Eur. Phys. J. D 77, 114 (2023). https://doi.org/10.1140/epjd/s10053-023-00668-8

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