Effect of Different Substituents on Geometrical Structure of [60] Fullerene Derivatives

Abstract

Effect of different substituents on geometrical structure of [60] fullerene derivatives was investigated by Dmol3. The results indicated that LUMO of three [60] fullerene derivatives mainly focued on [60] fullerene and degree of concentration of LUMO decreased with increasing of substituent number. However, the HOMO of [60] fullerene derivatives did not only focus on [60] fullerene and the HOMO moved other group. The value of energy gaps DE was the largest when [60] fullerene without substituents and the DE was the smallest when the substituents number of pyrrolidine of [60] fullerene derivatives was the most, the value was 0.053347 eV. The variety of bond length and angle of [60] fullerene derivatives were affected by substituents.