Hu, H.-J., Zhang, C., Guo, J., Ding, X.-Y., Wang, Q., Zhang, Y.-W., & Yu, Z. G. (2022). Carbon allotropes consisting of rings and cubes. Diamond and Related Materials, 121, 108765. https://doi.org/10.1016/j.diamond.2021.108765
Abstract:
Joint horizontal and vertical edges can hinge the polygonal carbon structures. Here, five carbon allotropes are proposed based on differently connected polygonal ring structures. Based on the number of rings from the basic units, the five carbon allotropes are termed 5M14, 6M16, 4-6M12, 4-6M6 and 4M-B12, respectively. The energetic, dynamical, mechanical and thermodynamic stabilities of five carbon allotropes are confirmed by energy, phonon dispersion, elastic constants, and ab initio molecular dynamics simulations. The calculated band structure and the density of states reveal that 5M14 and 4M-B12 are indirect band gap semiconductors with a band gap of 1.22 eV and 4.15 eV, respectively. While 6M16 exhibits semimetallic conductivity, 4-6M12 and 4-6M6 have metallic conductivity. These carbon allotropes may enrich the carbon family and facilitate the applications of carbon-based materials and promote the design of unique crystalline structures.
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