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First-principles investigation on cluster-assembled silicon nanotubes with Eu atoms encapsulation

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Abstract

Two kinds of dimers consisting of two endohedral Eu@Si16 cages, Eu2@Si32 and Eu2@Si28, have been predicted by using density functional theory. The structural stabilities, electronic structures, and magnetic properties have been examined at the DFT-GGA level. The results show that each of the central Eu atoms in Eu2@Si32 and Eu2@Si28 keeps spin magnetic moment of about 6.9 μB, respectively. Analysis of electronic structures shows that sp2-like hybridizations induced by the central Eu atoms arise in Si-Si bonds, which remarkably improve the stabilities of both Si32 and Si28 clusters. Furthermore, two types of assembled Si nanotubes (Eu@SiNT-1 and Eu@SiNT-2) with Eu atoms encapsulated are gained; it is found that both of them are of metallic conductive character and have total magnetic moment of 14 μB. All these structures may be rather tempting for the future spintronic devices and high-density magnetic storage materials.

The electronic and magnetic properties of cluster-assembled Eu@SiNTs

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Acknowledgments

We would like to thank Dr. Qing-Fang Cheng for his help with the language.

Funding

This work is financially supported by the Natural Science Foundation of Hebei Province for Distinguished Young Scholar (Grant No. A2018205174).

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Authors and Affiliations

  1. Shijiazhuang Institute of Technology, Shijiazhuang, 050228, China

    Zhaohua Chen

  2. College of Physics Science and Information Engineering and Hebei Advanced Thin Films Laboratory, Hebei Normal University, Shijiazhuang, 050024, China

    Zun Xie

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  1. Zhaohua Chen
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Correspondence to Zhaohua Chen.

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Chen, Z., Xie, Z. First-principles investigation on cluster-assembled silicon nanotubes with Eu atoms encapsulation. J Mol Model 25, 226 (2019). https://doi.org/10.1007/s00894-019-4122-4

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