https://doi.org/10.1140/epjp/s13360-025-07061-x
Regular Article
Exploring the structures and electronic properties of Cs-doped Aln−/0 (n = 3–20) clusters
1
College of Physics and Electronic Engineering, Taishan University, 271000, Taian, China
2
Henan Engineering Research Centre of Building-Photovoltaics, School of Mathematics and Physics, Henan University of Urban Construction, 467036, Pingdingshan, China
a
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Received:
24
August
2025
Accepted:
10
November
2025
Published online:
17
November
2025
Abstract
The geometric structures and electronic properties of CsAln−/0 (n = 3–20) clusters were investigated using a hybrid optimization algorithm combined with density functional theory calculations. Ground-state configurations for anionic CsAln− (n = 5–14) clusters were determined by systematic comparison between theoretical simulations and experimental photoelectron spectroscopy data. The structures of anionic CsAln− (n = 3–18) clusters match those of NaAln−, while sizes n = 19–20 adopt configurations identical to neutral LiAln. For neutrals, the structures mirror their anionic counterparts except at n = 17–18. Charge analysis reveals consistent electron transfer from Cs atoms to the Al host clusters across all sizes, mirroring behaviors in LiAln−/0 and NaAln−/0 clusters. Furthermore, CsAln−/0 clusters exhibit electronic properties closely matching their LiAln−/0 and NaAln−/0 counterparts. Three-parameter analysis of HOMO–LUMO gap, average binding energy and second-order energy difference demonstrates that CsAl13, LiAl13, and NaAl13 are superatoms exhibiting enhanced stability.
Supplementary Information The online version contains supplementary material available at https://doi.org/10.1140/epjp/s13360-025-07061-x.
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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.
