LAUSR

Abstract 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 defect position on the considered properties has been studied. Results show that the diradical character of different N and B doped graphenes are almost 1. The marginal defect causes the μ , α 0 , α , and β parameters to achieve the maximum value, compared with the other considered defect sites. Considering the NICS(1)zz values of the constituting rings of studied species improves that defect in the marginal area (position d) has the least effect on the aromaticity of graphene, too.