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• W3195432121 endingPage "108571" @default.
• W3195432121 startingPage "108571" @default.
• W3195432121 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." @default.
• W3195432121 created "2021-08-30" @default.
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• W3195432121 date "2021-11-01" @default.
• W3195432121 modified "2023-09-25" @default.
• W3195432121 title "Bct-C5: A new body-centered tetragonal carbon allotrope" @default.
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• W3195432121 doi "https://doi.org/10.1016/j.diamond.2021.108571" @default.
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