DFT study of defection position effect on the electronic structure and diradical character of N and B doped graphenes

In this research, the electronic properties and optical functionality of a graphene diradical system (C54H16) and its different N and B doped relatives have been investigated. Also, the effect of defection position on the considered properties has been studied. Results show that defection on the margin of the molecule is accompanied by the maximum stability of doped graphene diradical. Both N and B doped graphenes show a similar trend of multiple diradical characters versus the defection position. The marginal defection is accompanied with the least y1 and y2 values.