https://doi.org/10.1140/epjp/s13360-024-05839-z
Regular Article (incl. Technical & Progress Reports)
Unveiling the structural and electronic properties of Srn−/0 (n = 3–20) clusters based on ab initio global search
Henan Engineering Research Centre of Building-Photovoltaics, School of Mathematics and Physics, Henan University of Urban Construction, 467036, Pingdingshan, China
Received:
5
October
2024
Accepted:
13
November
2024
Published online:
28
November
2024
In this work, we explored the structures and electronic properties of Srn−/0 (n = 3–20) clusters through a hybrid particle swarm optimization and genetic algorithm coupled with density functional theory (DFT) calculations. The structures of these Srn− (n = 3–20) clusters have been confirmed by the comparison of the simulated and experimental photoelectron spectra (PESs). The results show that anionic and neutral Sr clusters share the same geometric configurations, following a roughly gradual growth pattern. For sizes n = 3–13, an icosahedral structure stepwisely formed. Then, the resulting icosahedron is capped with the remaining Sr atoms from Sr14 to Sr19, finally forming a 19-atom double icosahedron. Adding an excess Sr atom to the waist of Sr19 can obtain the structure of Sr20. Both of vertical detachment energy and average binding energy values share roughly decreasing trends with the increasing cluster size, while the HOMO–LUMO gaps show a roughly opposite trend. The secondary-order energy differences show that sizes n = 7, 10, 13, and 19 are the magic numbers for both of anionic and neutral Sr clusters, which indicates that it is the geometric structure, not the electron configuration, that primarily dominates the stability of the Sr cluster.
Supplementary Information The online version contains supplementary material available at https://doi.org/10.1140/epjp/s13360-024-05839-z.
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