https://doi.org/10.1140/epjd/s10053-022-00529-w
Regular Article – Clusters and Nanostructures
The structures and electronic properties of (LiF)n (n = 2∼18)
1
College of Physics and Electronic Engineering, Northwest Normal University, Anning East Road, 730070, Lanzhou, Gansu, China
2
Key Laboratory of Atomic & Molecular Physics and Functional Materials of Gansu Province, Northwest Normal University, Anning East Road, 730070, Lanzhou, Gansu, China
Received:
9
July
2022
Accepted:
11
October
2022
Published online:
27
October
2022
The stable isomers of (LiF)n (n = 2∼18) are obtained by using genetic algorithm combined with DFT calculations. Both the (LiF)2 and (LiF)3 are planar structures, and from n = 4, the three-dimensional structures become more energy favored. The cage-like isomers are dominated for n = 4∼12. However, (LiF)9 and (LiF)15 adopt tubular configurations, while (LiF)16 and (LiF)18 form rock-salt structures. (LiF)n (n = 2, 4, 6, 9, 12 and 15) can be considered as magic number clusters and particularly stable. There is small vertical electron affinity but large vertical ionization potential for (LiF)n. The electronic structure analysis indicates that Li atoms transferred their 2 s electrons to the 2p orbitals of F atoms, and thus form strong Li-F ionic bonds. The IR, Raman and UV–Vis spectra are also acquired. Both the electrostatic potential and the dual descriptor suggest that the locations of Li and F atoms are the optimal reaction sites.
Supplementary Information The online version contains supplementary material available at https://doi.org/10.1140/epjd/s10053-022-00529-w.
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© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2022. 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.
