Fig. 2: The graphitic nitrogen–nitrogen pair interaction and stability of graphitic nitrogen-doped graphene. | npj Computational Materials

Fig. 2: The graphitic nitrogen–nitrogen pair interaction and stability of graphitic nitrogen-doped graphene.

From: Design of two-dimensional carbon-nitride structures by tuning the nitrogen concentration

Fig. 2

a The pair-interaction energies of graphitic nitrogen atoms at various nitrogen–nitrogen pair distances. The red atoms represent the atoms at A sites and the blue atoms represent atoms at B sites. b The formation energies per atom as a function of the nitrogen concentration (x) for C1−xNx superstructures with uniform distributions of carbon (colored gray) and graphitic nitrogen atoms (colored blue). In both figures, the values are calculated for a temperature of 0 K. The formation energies for 2D carbon-nitride structures increase with decrease of the nitrogen–nitrogen pair distance or increase in the nitrogen concentration.

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