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Prediction of a three-dimensional carbon allotrope moC12 with one-dimensional metallicity, superconductivity and mechanical anisotropy

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Abstract

The search for carbon allotropes with exotic electrical and mechanical properties is one of frontier topics in materials science. In this work, we proposed a carbon allotrope, namely moC12, with unexpected one-dimensional metallicity, superconductivity and mechanical anisotropy via first-principles calculations. This novel carbon allotrope contains 12 atoms in its unit cell with interatomic connections via sp2–sp3 hybridization, forming a three-dimensional spatial sandwich panel anisotropic structure. The dynamic and mechanical stability of the new structure in the ambient state is demonstrated. The one-dimensional conductivity originates from the one-dimensional conductive channel constituted between the sp2-hybridized atoms, while in other directions this conductive channel is interrupted by the residual sp3-hybridized carbon atoms. Moreover, moC12 is superconductive, with a superconducting critical temperature of 2.14 K. The unique three-dimensional spatial sandwich panel anisotropic structure endows moC12 with excellent toughness and also exhibits intense mechanical anisotropy including elasticity and tensile stress–strain. The distinctive conductive and mechanical natures make moC12 a potential material for probe in the direction measuring.

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Acknowledgements

This work was supported by the Postdoctoral Science Preferential Funding of Hebei Province (B2021005001), the National Natural Science Foundation of China (Grant Nos. 52202049, 52103322 and 12064013), the Ganzhou Science and Technology Project (Grant No. 202060) and the Program of Qingjiang Excellent Young Talents, Jiangxi University of Science and Technology.

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Author notes

  1. Pan Ying and Hefei Li contributed equally to this work.

Authors and Affiliations

  1. Center for High Pressure Science (CHiPS), State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao, 066004, China

    Pan Ying, Hefei Li, Xiaogang Guo, Shuai Chen & Yufei Gao

  2. School of Material Science and Engineering of Xihua University, Chengdu, 610039, China

    Lingyu Liu

  3. Faculty of Materials Metallurgy and Chemistry, Jiangxi University of Science and Technology, Ganzhou, 341000, China

    Chao Liu

Authors
  1. Pan Ying
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  3. Xiaogang Guo
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  4. Shuai Chen
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  5. Lingyu Liu
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Contributions

PY, YG and CL designed the research. PY, HL and SC performed the calculations. PY, HL, XG, SC, LL, YG and CL analyzed the results. PY wrote the manuscript. All authors contributed to the discussion. PY and HL contributed equally to this work.

Corresponding authors

Correspondence to Yufei Gao or Chao Liu.

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Ying, P., Li, H., Guo, X. et al. Prediction of a three-dimensional carbon allotrope moC12 with one-dimensional metallicity, superconductivity and mechanical anisotropy. J Mater Sci 58, 12664–12672 (2023). https://doi.org/10.1007/s10853-023-08767-y

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  • DOI: https://doi.org/10.1007/s10853-023-08767-y

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