A study on the electronic and structural properties of fullerene C30 and azafullerene C18N12

The structures and electronic properties of both fullerene C30 and the azafullerene C18N12 are studied by ab initio methods. The result demonstrates that the substitution of carbon atoms by nitrogen atoms in C30 can strengthen C-C bonds surrounded by nitrogen atoms and increase the π character. Therefore, azafullerene C18N12 is expected to be more stable. The structure of the most stable C18N12 isomer and its infrared spectroscopy are predicted for the future experimental work.