▎ 摘　　要

The interatomic-interaction energies are calculated, and the spatial distributions of B or N impurity atoms in graphene lattice are predicted, using density functional theory and statistical-thermodynamic model, respectively. At least, at low temperatures, calculated energy parameters correspond to formation of stabile graphene-based CBc and CNc, superstructures of all predicted stoichiometries (c = 1/8, 1/6, 1/4, 1/3, 1/2), but not symmetries. B and N impurities distort graphene lattice and reduce its energy stability within the short-range interatomic-interaction model; therefore, superstructures with a smaller impurity content are thermodynamically more favourable (stable) than those with its greater content (however, this may be unrealized within the long-range interaction model). As configuration free energies of the B-doped graphene-based superstructures are smaller than those ones for the respective N-doped superstructures of the same contents, the first superstructures are thermodynamically more favourable (stable) than the second ones. This one indicates that B impurity distorts graphene lattices less than N impurity; therefore, N impurity provides a wider range of regulation of the functional properties of graphene-based structures in comparison with B impurity.