A modulation method of endohedral fullerene material: Using the external electric field

Abstract In recent years, endohedral fullerene materials in recent years have been booming. In this work, the endohedral fullerene N@C60 molecule was selected as an example to demonstrate the effectiveness of this modulation method based on external electric field. The total energy, LUMO energy, HOMO energy, energy gap, infrared spectrum and Raman spectrum of endohedral fullerene N@C60 were investigated using density functional theory at the B3LYP/3-21G level. The results obtained fully illustrate that the modulation method proposed in this work has extremely high application value, and it is expected to play a vital role in the application of fullerene materials.