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Theoretical study on the structures and properties of (HF)nH2O (n = 1–9) composite clusters

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Abstract

In this paper, the structures and properties of (HF)nH2O (n = 1–9) clusters are studied by the combination of genetic algorithm (GA) and density functional theory(GDF) method. The structures are optimized at B3LYP/6–311++G(d,p) level. The refined energies are computed at CCSD(t)/aug-cc-pVDZ level. Infrared spectrum analysis, charge analysis, orbital analysis, and stability analysis are performed on the most stable configurations of each size. Lower-lying structures are obtained for (HF)nH2O (n = 5,6) clusters. (HF)7H2O cluster has special ability based on stability analysis. NCI analysis is conducted on the global optimal structure of all size clusters, and it is found that there are obvious hydrogen bonds in the clusters. Hydrogen bonding is an important factor in stabilizing (HF)nH2O (n = 1–9) composite clusters. The studied clusters can be divided into two categories: non-ionic clusters (HF)nH2O (n = 1–5) and ionic clusters (n = 6–9).

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Acknowledgements

The authors thank computational chemistry laboratory of the School of Chemistry and Materials Engineering.

Funding

2022 Provincial Quality Engineering Projects (2022jyxm1153), scientific research projects of Fuyang Normal University (2022FSKJ07ZD), 2023 Anhui province college student innovation and entrepreneurship training program projects (S202310371049 and S202310371118).

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Authors and Affiliations

  1. School of Chemistry and Materials Engineering, Fuyang Normal University, Fuyang, 236037, Anhui, China

    Zhimei Tian, Qianqian Liu, Guotai Ma, Chongfu Song & Junxian Zhao

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  1. Zhimei Tian
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  2. Qianqian Liu
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  3. Guotai Ma
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  4. Chongfu Song
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Contributions

Zhimei Tian: Writing-review & editing. Qianqian Liu: Computation, Writing, Investigation. Guotai Ma: Data analysis, Investigation, Presentation Graphics. Chongfu Song: Advising, Writing-review & editing. Junxian Zhao: Computation, Writing-review & editing.

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Correspondence to Chongfu Song.

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Tian, Z., Liu, Q., Ma, G. et al. Theoretical study on the structures and properties of (HF)nH2O (n = 1–9) composite clusters. Struct Chem (2024). https://doi.org/10.1007/s11224-024-02303-7

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