We introduce a carbon allotrope with rhombic symmetry and a high crystal density reached 3.56 g/cm3, named Pn-C10, which was found using an unbiased particle-swarm structural-searching technique. This fully sp3-bonded carbon phase is dynamically and mechanically stable in its ground state. Results from our calculations reveal the excellent mechanical nature of Pn-C10 with a claimed shear modulus and Vickers hardness of 484 GPa and 88.45 GPa, respectively, which also suggested its slight anisotropy in elasticity. The predicted electronic band structure indicates that Pn-C10 is an indirect-bandgap material with a bandgap of 5.05 eV. Natural tiling analysis and simulations of x-ray diffraction and Raman spectra were performed to provide insights for further studies into Pn-C10 and other carbon phases.
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Research Article| January 06 2021
Dense as diamond: Pn-C10, a superhard sp3 carbon allotrope
Shuaiqi Li, Jiawei Zhang, Junpu Wang, Shixue Guan, Yuanyuan Li; Dense as diamond: Pn-C10, a superhard sp3 carbon allotrope. Appl. Phys. Lett. 4 January 2021; 118 (1): 012107. https://doi.org/10.1063/5.0032528
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