https://doi.org/10.1140/epjp/s13360-023-04767-8
Regular Article
Study of the structures and electronic properties of TMSnx− (TM = Sc, Y, Ti, Zr, Hf; x = 15–17) clusters by ab initio global search
1
Henan Engineering Research Centre of Building-Photovoltaics, School of Mathematics and Physics, Henan University of Urban Construction, 467036, Pingdingshan, China
2
Teaching and Scientific Research Office, South China Normal University, 55 Xiangjiang Road, 516600, Shanwei, China
Received:
10
September
2023
Accepted:
4
December
2023
Published online:
14
December
2023
Herein, we explored the structures and electronic properties of transition metal (TM)-doped tin clusters TMSn15–17− (TM = Sc, Y, Ti, Zr, Hf) at density functional theory (DFT) level. Global search was performed for the global minimum isomers of these clusters by using the genetic algorithm coupled with the DFT calculations. The simulated photoelectron spectra for the lowest energy isomers are in good agreement with the experimental results, indicating the identification of the right structures. All TMSn15− (TM = Sc, Y, Ti, Zr, Hf) clusters adopt the same endohedral TM@Sn15 structure, while all TMSn16− clusters are the Frank–Kasper (FK) polyhedron. Additionally, all these TMSn17− clusters are based on the FK polyhedron with an extra Sn atom absorbed on the surface. From the average binding energies and embedding energies, it has been observed that the larger the atomic number of dopant atom, the worse the structural stability for TMSnn− (TM = Ti, Zr, Hf) clusters. The anionic TMSn16− (TM = Sc, Y) and neutral TMSn16 (TM = Ti, Zr, Hf) are identified as superatoms with the same closed electronic shell configuration of (1S)2(1P)6(1D)10(1F)14(2S)2(1G)18(2P)6(2D)10.
Supplementary Information The online version contains supplementary material available at https://doi.org/10.1140/epjp/s13360-023-04767-8.
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© The Author(s), under exclusive licence to Società Italiana di Fisica 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.
