Through first-principles calculations, we predict a new superhard carbon allotrope named C 20-T, which possesses a cubic T symmetry with space group No.198( P 2 1 3). This new carbon allotrope has an all- sp3 hybridized bonding network with 20 atoms in its primitive unit cell. The dynamic, mechanical, and thermal stabilities of this new carbon phase at zero pressure are confirmed by using a variety of state-of-the-art theoretical calculations. Interestingly, despite the fact that C 20-T carbon has a porous structure with large cavities, our calculations identify its superhard properties with the Vickers hardness of 72.76 Gpa. The ideal tensile and shear strength of C 20-T carbon are calculated to be 71.1 and 55.2 GPa respectively, comparable to that of c-BN. Electronic band calculations reveal that this new carbon allotrope is a transparent insulator with an indirect band gap of 5.44 eV. These results broaden our understanding of superhard carbon allotropes.

http://dx.doi.org/10.1088/0953-8984/28/47/475402