▎ 摘　　要

Experiments show that there is a novel hexagonal carbon polymorph restricted to the space group of P-62c, but the detailed atomic structure is not determined. Here we set carbon atoms occupying P-62c 4f or P-62c 2c and 2d Wyckoff positions, and calculate the total energy of the different cell structures changing the internal parameter by first-principles calculations, which demonstrates that the stable structures in energy (at local minima) are hexagonal carbon (P-62c 2c and 2d) and hexagonal diamond (P-62c 4f, z=1/16). The calculated bulk modulus 437 +/- 16 GPa and interlayer distance 2.062 angstrom of the layered graphene structure P-62c 2c and 2d are in good agreement with those of the proposed new carbon, which indicates that P-62c 2c and 2d is a possible precursor or intermediate hard phase during the structural transformation of carbon. (C) 2013 Elsevier Ltd. All rights reserved.