https://doi.org/10.1140/epjp/s13360-025-06923-8
Regular Article
Unveiling the structural evolution and electronic properties of sodium–aluminum alloy clusters
Henan Engineering Research Centre of Building-Photovoltaics, School of Mathematics and Physics, Henan University of Urban Construction, 467036, Pingdingshan, China
a
This email address is being protected from spambots. You need JavaScript enabled to view it.
Received:
26
June
2025
Accepted:
1
October
2025
Published online:
18
October
2025
Abstract
This study systematically investigates the geometric structures and electronic properties of NanAln−/0 (n = 2 − 10) clusters using a hybrid global optimization algorithm and density functional theory calculations. The ground-state structures of anionic NanAln− (n = 2–6) were determined by comparing theoretical and experimental photoelectron spectra. The results indicate structural consistency between neutral and anionic clusters for most sizes, except n = 4 and 9. Al atoms tend to form the cluster core while maintaining geometries isomorphic to their free-standing configurations for n = 2–4, whereas Na atoms preferentially occupy surface sites. In all clusters, Na acts as an electron donor and Al as an electron acceptor. Neutral Na5Al5 and its analogs AM5Al5 (AM = Li, K, Rb, Cs) are identified as superatoms with a distinctive 1S21P62S21D10 electron configuration and exhibit significant aromatic character.
Supplementary Information The online version contains supplementary material available at https://doi.org/10.1140/epjp/s13360-025-06923-8.
Copyright comment 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.
© 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.
