The electric field can change the absorption of fullerene C60 to different wavelengths of light by affecting the vibrational modes and electronic transitions. The IR spectrum of fullerene C60 under the strong electric field is studied on B3LYP/6-31G* basis set using density function theory. With the external electric field decreasing, silent modes Hg(1), Ag(1), Gu(2), Hg(5), Ag(2), Hu(7) become active. Meanwhile, UV–Vis spectrum, the excitation energy, excitation wavelength and oscillator strength of first fourteen excited states of fullerene C60 under the field are also studied in B3LYP/6-31G* basis set using time-dependent density functional theory. With the electric field increasing, the absorption peak of fullerene C60 occurs then shifts towards the long-wave region. The excitation energy decrease and the excitation wavelength increase correspondingly, and external electric field makes fullerene C60 absorb energy from 1.01 to 2.31 eV in theory. The energy gap decreases drastically from 2.74 to 1.38 eV, which contributed to tune the energy gap of fullerene C60 by the effect of the electric field in a wide range. It is possible to use electric field to tune fullerene C60 into new energy storage material.
External electric field Cluster Fullerene C60IR spectrum Excited state
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This work was supported by the (National Natural Science Foundation of China) under Grant (Nos. 91850114, 11564040, and 21763027); Natural Science Foundation of the Higher Education Institutions of Jiangsu Province of China (No. 18KJA140002), Natural Science Foundation of JiangSu Province (No. BK20160958) and (‘Six Talent Peaks’ Project in Jiangsu Province) under Grant (No. 2015-JNHB-011). The authors are grateful to Prof. Aihua Liu from Jilin University for inspiration for this project and useful discussion on this work.