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- Title
The structures and electronic properties of (LiF)<sub>n</sub> (n = 2∼18).
- Authors
Yin, Yue-Hong; Liu, Wen-Juan
- Abstract
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.
- Subjects
ELECTRONIC structure; LITHIUM fluoride; IONIC bonds; ELECTRON affinity; IONIZATION energy; ATOMS
- Publication
European Physical Journal D (EPJ D), 2022, Vol 76, Issue 10, p1
- ISSN
1434-6060
- Publication type
Article
- DOI
10.1140/epjd/s10053-022-00529-w