https://doi.org/10.1140/epjp/s13360-025-05992-z
Regular Article
Theoretical study of geometry and electronic properties of medium-sized doped clusters KBn (n = 2 − 12)
1
Department of Applied Physics, College of Physics, Chengdu University of Technology, 610059, Chengdu, China
2
School of Physics and Electronic Engineering, Sichuan University of Science & Engineering, 643000, Zigong, China
3
State Key Laboratory of NBC Protection for Civilian, 102205, Beijing, China
Received:
1
October
2024
Accepted:
6
January
2025
Published online:
15
January
2025
In this study, we employed the CALYPSO software in conjunction with DFT calculations to investigate KBn (n = 2 − 12) clusters and determine their ground state structures. Through structural and stability analyses, we elucidated the structural evolution patterns of KBn (n = 2 − 12) clusters; notably, we identified two clusters, KB7 and KB9, which exhibit similar structures characterized by planar molecular wheel configurations of the boron framework, albeit with differences in stability. Additionally, charge transfer analysis of each ground state structure revealed that the position of the doped K atom significantly influences the bonding characteristics within the cluster. Further examination of the bonding characteristics of the KB7 and KB9 clusters showed substantial contributions from the B-2s, B-2p, K-4s, and K-5s orbitals. In both KB7 and KB9 clusters, there is a strong interaction between K and B atoms, leading to the formation of robust K–B and B–B covalent bonds. Ultimately, the interaction region indicator method indicates that, in the KB7 and KB9 clusters, there are not only chemical bonds between B atoms, but also significant weak interactions.
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© The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2025
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.
