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The structures and electronic properties of (LiF)n (n = 2∼18)

  • Regular Article – Clusters and Nanostructures
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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.

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Data Availability Statement

This manuscript has data included as electronic supplementary material. The datasets during the current study are available from the author on reasonable request.

Code availability

The codes of the current study are available from the author on reasonable request.

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Acknowledgements

We thank Computer Center of Gansu Province and Shenzhen for offering computer facilities. We appreciate Ji-jun Zhao for offering the GA code.

Funding

This work was supported by the National Science Foundation of China (NFSC11164034).

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Authors and Affiliations

  1. College of Physics and Electronic Engineering, Northwest Normal University, Anning East Road, Lanzhou, 730070, Gansu, China

    Yue-Hong Yin & Wen-Juan Liu

  2. Key Laboratory of Atomic & Molecular Physics and Functional Materials of Gansu Province, Northwest Normal University, Anning East Road, Lanzhou, 730070, Gansu, China

    Yue-Hong Yin & Wen-Juan Liu

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  1. Yue-Hong Yin
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Yue-hong Yin designed the study and wrote the paper. Wen-juan Liu performed the calculations.

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Correspondence to Yue-Hong Yin.

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Yin, YH., Liu, WJ. The structures and electronic properties of (LiF)n (n = 2∼18). Eur. Phys. J. D 76, 201 (2022). https://doi.org/10.1140/epjd/s10053-022-00529-w

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