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.

近年来，近年来，内面富勒烯材料蓬勃发展。在这项工作中，以内表面富勒烯N @ C ₆₀分子为例，以证明这种基于外部电场的调制方法的有效性。利用密度泛函理论在B3LYP / 3-21G水平上研究了内面富勒烯N @ C ₆₀的总能量，LUMO能量，HOMO能量，能隙，红外光谱和拉曼光谱。所得结果充分表明，本文提出的调制方法具有极高的应用价值，有望在富勒烯材料的应用中发挥至关重要的作用。