Effects of electric field on the structures and electronic properties of N@C₆₀, P@C₆₀ and As@C₆₀

The structural and electronic properties of N@C₆₀, P@C₆₀ and As@C₆₀ were investigated with quantum mechanics. Compared with isolated C₆₀, the C₆₀ cage deforms slightly, and the three doped atoms(N, P, As) lie in different positions in the cage. The interactions between the cage and the doped atom mainly cousist of charge transfer and spin-orbit interaction. Binding energies of these three compounds are 6.32, 70.88, and -53.05 kJ/mol, respectively. The single occupied molecular orbital(SOMO) energy levels of those three doped atoms change and split because of the interaction with the cage. When electric field is applied, electron density shifts along the direction of the electric field. The energies of these molecules decrease as the electric field gets stronger. The molecular orbital energies, the gaps between the highest occupied molecular orbital and the lowest unoccupied molecular orbital, the SOMO energy levels, and the split energies vary considerably in the presence of electric field.