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A new superhard carbon allotrope: tetragonal C64

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Abstract

A novel superhard carbon allotrope C64 is predicted which is composed of C28 cages. It is porous and exhibits distinct topologies including zigzag 5, 6, 8, 10 and 12-fold carbon rings. The elastic constants and phonon calculations reveal that C64 is mechanically and dynamically stable at ambient pressure. The hardness of C64 is 60.2 GPa. The tensile and shear strength calculations indicate that the lowest tensile and shear strengths have the almost same value of 48.1 GPa. For the electronic properties, the band structure calculations show that C64 is a quasi-direct band gap semiconductor with a band gap of 1.32 eV.

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Acknowledgements

This work was financially supported by the Natural Science Foundation of China (No. 11204007), Natural Science Basic Research plan in Shaanxi Province of China (Grant Nos. 2016JM1026, 20161016), and Education Committee Natural Science Foundation in Shaanxi Province of China (Grant No. 16JK1049).

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Authors and Affiliations

  1. School of Physics and Optoelectronic Engineering, Xidian University, Xi’an, 710071, People’s Republic of China

    Qun Wei

  2. School of Microelectronics, Xidian University, Xi’an, 710071, People’s Republic of China

    Quan Zhang

  3. College of Chemistry and Chemical Engineering, Baoji University of Arts and Sciences, Baoji, 721013, People’s Republic of China

    Haiyan Yan

  4. College of Physics and Optoelectronic Technology, Baoji University of Arts and Sciences, Baoji, 721016, People’s Republic of China

    Meiguang Zhang

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  1. Qun Wei
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Correspondence to Qun Wei or Meiguang Zhang.

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Wei, Q., Zhang, Q., Yan, H. et al. A new superhard carbon allotrope: tetragonal C64 . J Mater Sci 52, 2385–2391 (2017). https://doi.org/10.1007/s10853-016-0564-6

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