Abstract
We present a new superdense and superhard carbon allotrope with P2221 space group and 8 atoms in the unit cell, naming P2221-C8. The density of P2221-C8 is 3.579 g/cm3, which is denser than diamond and even BC8. The energetical, dynamical and mechanical stabilities of P2221-C8 are confirmed by the calculation of energy, phonon frequencies and elastic constants, respectively. The hardness ranges from 88 GPa to 94 GPa according to different models, which is comparable with that of the diamond. The bandgap is indirect with 4.475 eV, which is smaller than that of the diamond. In addition, the match between simulated X-ray diffraction (XRD) and detonation experiments shows a possible way to synthesis it.
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