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Stability of the Fe12O12 cluster

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Abstract

Superexchange effects play an important role in the determination of crystal structures; however, there has been much less reported on how they determine the stability of clusters. Using evolutionary search strategies and DFT+U (density functional theory with the Hubbard U correction) calculations, we investigate the global minimum-energy structures of Fe12On clusters. Among predicted Fe12On clusters, a cage-shaped Fe12O12 cluster with unexpected stability was observed. In addition, the bare Fe12O12 cluster is shown to possess an extremely large energy gap (2.00 eV), which is greater than that of C60, Au20 and Al13−clusters. Using a Heisenberg model, we traced the origin of the unexpected stability of the bare Fe12O12 cluster to magnetic competition between the nearest-neighbor exchange constant J1 and the next-nearest neighbor exchange constant J2 that was induced by the superexchange interactions. The bare Fe12O12 cluster is thus a unique molecule that is stable and chemically inert.

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Acknowledgements

This work was supported by the National Natural Science Foundation of China (No. 11474004), the National Science Foundation of Henan Province (No. 162300410001) and the Natural Science Foundation of Shaanxi University of Technology (No. SLGQD2017-13). Calculations were performed on Rurik supercomputer at Moscow Institute of Physics and Technology.

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Authors and Affiliations

  1. Institute of Theoretical and Computational Chemistry, Shaanxi Key Laboratory of Catalysis, School of Chemical & Environment Sciences, Shaanxi University of Technology, Hanzhong, 723000, China

    Xiaohu Yu & Xuemei Zhang

  2. Department of Physics and Energetics, Moscow Institute of Physics and Technology, Dolgoprudny, 141700, Russia

    Xiaohu Yu

  3. College of Physics and Electrical Engineering, Anyang Normal University, Anyang, 455000, China

    Xiaohu Yu & Xun-Wang Yan

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  1. Xiaohu Yu
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Correspondence to Xiaohu Yu.

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Yu, X., Zhang, X. & Yan, XW. Stability of the Fe12O12 cluster. Nano Res. 11, 3574–3581 (2018). https://doi.org/10.1007/s12274-017-1923-6

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