Physical properties of a novel microporous carbon material

Based on density functional theory, a novel carbon allotrope in the Pm-3m space group with cubic symmetry (denoted as cP144 carbon below) is proposed in this work; the conventional cell of the allotrope contains 144 carbon atoms, and its structural properties, mechanical anisotropy properties, electronic properties, and mechanical properties are also predicted. The cP144 carbon is dynamically and mechanically stable, and the related enthalpy of cP144 carbon is smaller than that of T carbon, Y carbon, TY carbon, TII carbon, YII carbon and TYII carbon. cP144 carbon is a carbon material with a microporous structure, and the maximum distance of the microporous structure is 12.172 angstrom together with a minimum distance of 9.918 angstrom. cP144 carbon may be used for hydrogen- and lithium-storage materials. The electronic band structure calculations showed that cP144 carbon is a direct band gap semiconductor material with a band gap of 0.34 eV; such a material can also be considered a photoelectric material. The density of cP144 (1.149 g/cm(3)) is only approximately two-thirds that of T carbon. The bulk modulus of cP144 carbon is 101 GPa higher than that of Y carbon and TY carbon.