The charge distribution
of nitrogen (according to Mulliken population analysis)
depends on the position of dopant atom. The negative charges on
the nitrogen atom range from 0.49 to 0.59, emphasizes that
there exists a rather strong hybridization between the doped
nitrogen and the neighbor carbon/boron atoms. This is also
reflected in dipole moment values. Comparing the values of the
dipole moments for the three N-doped models indicates that the
larger dipole moment is evident for the NC6 and NC8 doped models.