DFT calculations of structural and electronic features for mono and dual Pb-doped models of graphene

Mono and dual lead (Pb)-doped models of graphene were investigated in this work by means of performing density functional theory (DFT) calculations. Coronene was considered in this work as a representative structure of graphene in a molecular scale. For dual Pb-doped models, two conformations of Cis and Trans were investigated by putting two Pb atoms at the same side of graphene in the Cis model and locating two Pb atoms at the opposite sides in the Trans model. The models were optimized to obtain the minimized energy structures, which were confirmed by the evaluated non-imaginary frequencies. Molecular and atomic features were obtained to recognize the effects of Pb dopant on structural and electronic features of graphene for making a comparison for the investigated models. As the main achievements of this work, the models were successfully optimized by better benefits of formation of the Cis model in comparison with the other models. Based on the evaluated electronic features, developments of further applications could be expected for such models systems. (author)