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Growth behavior and properties of (HF)1–16 clusters

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Abstract

HF cluster is a typical hydrogen bond system. (HF)1–16 clusters have been studied by MP2/aug-cc-pvdz//B3LYP/6-311++G(d,p) method. The global minimum structures of them have been obtained. (HF)2 cluster is a chain structure. As n = 3–10, (HF)n clusters present cyclic conformations, whereas the structures are twisted cyclic structures when n = 13–16. When n = 11 and 12, the structures are 7 + 4 complex and dual-ring structures, respectively. Radial distribution functions of the cyclic conformation (HF)n (n = 3–16) clusters reveal that radiuses of the rings change as n linearly. The structural parameters of the clusters have been analyzed. Hydrogen bond energies of (HF)n (n = 2–16) are calculated, which manifests that they increase first as n in the range of 2–10, and then do not change much as size when n = 11–16. The maximum value of hydrogen energy is − 0.049 a.u., existing in (HF)10 cluster. Stability analysis reveals that (HF)4 and (HF)12 are magic number clusters.

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Acknowledgments

The calculations were carried out on the Theoretical and Computational Chemistry LAB, School of Chemistry and Materials Engineering, Fuyang Normal University, China.

Funding

This work was supported by 2017 Fuyang municipal government-Fuyang Normal University horizontal cooperation project (XDHX201719, XDHX201739), scientific research starting fund for doctor of Fuyang Normal University, and the natural science project of Anhui province department of education (No. KJ2019A0539).

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

    Chongfu Song, Zhimei Tian, Chang Wang, Ruijuan Shi & Junlong Liu

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Correspondence to Zhimei Tian.

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Song, C., Tian, Z., Wang, C. et al. Growth behavior and properties of (HF)1–16 clusters. Struct Chem 32, 395–403 (2021). https://doi.org/10.1007/s11224-020-01637-2

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