Zhang, C., Cao, Y., Liu, Y., Hu, H.-J., Yu, Z. G., & Zhang, Y.-W. (2021). Bct-C5: A new body-centered tetragonal carbon allotrope. Diamond and Related Materials, 119, 108571. https://doi.org/10.1016/j.diamond.2021.108571
Abstract:
Based on first-principles calculations, a new carbon allotrope was predicted with a body-centered tetragonal structure. This carbon phase contains five carbon atoms in a primitive cell, thus termed bct-C5. The stability of bct-C5 was verified by calculating the total energy, ab-initio molecular dynamics simulation, phonon spectrum and elastic constants. It was found that bct-C5 was thermodynamically stable. Moreover, bct-C5 was an indirect band gap semiconductor with a band gap of 3.17 eV. The Vickers hardness of bct-C5 was calculated to be 31.6 GPa, and the shear strength was up to 55.9 GPa. Furthermore, the computed X-ray diffraction pattern was in a good agreement with the experimental data of the detonation and chimney soot. These results indicate that bct-C5 can be feasibly prepared in the near future and has potential applications in mechanical and electronic devices.
License type:
Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0)
Funding Info:
This research / project is supported by the National Research Foundation - Competitive Research Programme
Grant Reference no. : NRF-CRP24-2020-0002
This work was supported by the Science and Engineering Council through research grant (152-70-00017), the Provincial Natural Science Foundation of Anhui under Grant No. 1608085QA20, the Research Foundation of the Institute of Environment-friendly Materials and Occupational Health of Anhui University of Science and Technology (Wuhu) under Grant No. ALW2020YF03