A novel sp3 carbon allotrope with 4+5+6+7+8 odd–even ring

Abstract

In this study, we report a novel monoclinic phase of carbon that contains 4+5+6+7+8 member rings in P2₁/m symmetry, identified by applying the stochastic surface walking method combined with high dimensional neural network potentials. We demonstrate that this phase possesses lower energy than graphite above 21.5 GPa. The phonon spectra show that this structure is stable under ambient pressure. This phase is a super hard material with a shear hardness as high as 81.9 GPa while it possesses an indirect band gap of 3.16 eV. The energy barrier of graphite to the Y phase is 0.27 eV, slightly higher than that of the hexagonal diamond (0.21 eV) in a similar phase transition mechanism. Two types of thermodynamically stable interfaces can be formed with the hexagonal diamond (HD), namely (001)_Y//(100)_HD, [100]_Y//[010]_HD and (001)_Y//(001)_HD, [010]_Y//[001]_HD. Although the discrete bulk Y phase is hard to synthesize, a faulted structure between HD is possible because of the well-matched interface between Y and HD. Our work shows that the Y phase may be formed in some special conditions and enhances our understanding of the formation of novel carbon allotropes.