Abstract
B3LYP/6-31G(d) hybrid HF/DFT and BLYP/6-31G(d, p) DFT calculations were carried out to determine the structural and electronic properties of the endohedral complex of C60 with Tetrahedral N4 (T d N4), N4@C60. It was demonstrated that N4 was seated in the center of the fullerene cage and the tetrahedral structure of N4 is remained in the cage. The formation of this complex is endothermic with inclusion energy of 37.92 kcal/mol. N4 endohedral doping perturbs the molecular orbitals of C60 not so much, the calculated HOMO–LUMO gaps, the electron affinity (EA) and the ionizational potential (IP) of N4@C60 are similar to that of C60.
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