https://doi.org/10.1140/epjd/s10053-023-00668-8
Regular Article – Clusters and Nanostructures
Theoretical study of geometry and electronic properties of medium-sized doped clusters Li2Bn0/− (n = 1–12)
1
School of Physics and Electronic Engineering, Sichuan University of Science and Engineering, 643000, Zigong, China
2
Department of Applied Physics, College of Mathematics and Physics, Chengdu University of Technology, 610059, Chengdu, China
Received:
13
February
2023
Accepted:
12
May
2023
Published online:
21
June
2023
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 s–p hybridization between B–B and Li–B. It is expected that this work can provide some references for future research on boron-based nanomaterials.
Supplementary Information The online version contains supplementary material available at https://doi.org/10.1140/epjd/s10053-023-00668-8.
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© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
