Tuning the Spectrum Properties of Fullerene C60: Using a Strong External Electric Field

摘要： The electric ?eld 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 ?eld is studied on B3LYP/6-31G* basis set using density function theory. With the external electric ?eld 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 ?rst fourteen excited states of fullerene C60 under the ?eld are also studied in B3LYP/6-31G* basis set using time-dependent density functional theory. With the electric ?eld 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 ?eld 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 ?eld in a wide range. It is possible to use electric ?eld to tune fullerene C60 into new energy storage material.