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Structural and electronic properties of neutral boron clusters doped with two potassium atoms

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Abstract

This paper reports a systematic study on the doping of two potassium atoms in small-sized neutral boron clusters. The CALYPSO software in conjunction with DFT was used to anticipate the low-energy structures, optimize their geometry, and adjust their energies. With increasing size, the structural development of the K2Bn (n = 1–12) clusters was revealed, and we discovered that the majority of their ground-state structural isomers structurally inherited well from the corresponding ground-state isomers of pure B clusters. A fresh finding was made after confirming the NPA (natural population analysis) of the low-lying K2Bn (n = 1–12): every doped K atom in the structure has a positive charge. According to relative stability analysis, the most stable K2B8 cluster within the parameters of our investigation has a HOMO–LUMO gap of 3.31 eV. Strong interactions between K-4s and B-2P AO were also discovered through an additional examination of the molecular orbitals and bonds of K2B8 clusters. These interactions may be the primary cause of K2B8's exceptional stability. We hope that our research will be useful in the future for synthesizing and using doped boron-based nanomaterials.

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Acknowledgements

The authors are grateful to the Innovation Fund of Postgraduate Sichuan University of Science & Engineering (Grant No. y2021008, Y2022013, Y2022014), the Cultivating Program of Young and Middle-aged Backbone Teachers of Chengdu University of Technology (No. 10912-JXGG2022-09146), 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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Chen, G.L., Yuan, Y.Q., Wang, C.P. et al. Structural and electronic properties of neutral boron clusters doped with two potassium atoms. J. Korean Phys. Soc. 82, 1171–1179 (2023). https://doi.org/10.1007/s40042-023-00789-8

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