Structural and electronic properties of pyrrolidine-functionalized [60]fullerenes

We have investigated energetic, geometric, electronic, and field emission properties of three recently synthesized fulleropyrrolidines based on the density functional theory method B3LYP/6-31G(d). Fulleropyrrolidines show higher conductivity, and solubility in water, and smaller work function in comparison with the pristine C₆₀ fullerene. The functionalization of C₆₀ with different pyrrolidines containing 3NH₂, NO, or NO₂ groups transforms it to an n-type semiconductor. The functionalization can also dramatically enhance the electrophilicity of the C₆₀ about 23–37%. Moreover, it should be mentioned that the work function is mainly influenced by the pyrrolidine containing 3NO₂ group whereas the conductivity is largely affected by the one containing 3NH₂ functionality.