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Structures and Spectroscopic Properties of Hydrated Zinc(II) Ion Clusters [Zn2+(H2O)n (n = 1−8)] by Ab Initio Study

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Abstract

Global search on small hydrated zinc(II) clusters [Zn2+(H2O)n (n = 1–8)] is executed based on comprehensive genetic algorithm with density functional theory. The subsequent high level ab initio calculation provides accurate structures, energies and spectroscopic properties of the clusters. For n ≤ 6, all the water molecules are coordinated waters in global minima, while two five-coordinated structures possesses the lowest energies for n = 7 and 8 at 0 K. Besides, the four-coordinated structures could equally populate with the global minima above room temperature for n = 5 and 6. Furthermore, the infrared (IR) spectra with anharmonic correction could reproduce the experimental spectra quite well, and effectively discriminate the isomers in experiment, which might be selected by the energetic driving of water-loss reaction.

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Acknowledgements

This work was supported by the National Natural Science Foundation of China (11674046, 91961204 and 12004095), Scientific and Technological Research in Higher Education Institutions of Hebei Province (BJK2022057), Handan Science and Technology Bureau (21422901248), and the Supercomputing Center of Dalian University of Technology, Shanghai Supercomputer Center.

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Authors and Affiliations

  1. Key Laboratory of Materials Modification by Laser, Ion and Electron Beams (Dalian University of Technology), Ministry of Education, Dalian, China

    Pengju Wang, Yan Su & Jijun Zhao

  2. School of Mathematics and Physics, Hebei University of Engineering, Handan, China

    Ruili Shi

  3. School of Ocean Science and Technology, Dalian University of Technology, Panjin, China

    Xiaoming Huang

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  1. Pengju Wang
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  2. Yan Su
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Wang, P., Su, Y., Shi, R. et al. Structures and Spectroscopic Properties of Hydrated Zinc(II) Ion Clusters [Zn2+(H2O)n (n = 1−8)] by Ab Initio Study. J Clust Sci 34, 1625–1632 (2023). https://doi.org/10.1007/s10876-022-02277-8

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