A Tight-Binding for Calculating the Raman Spectra and the Hartree–Fock Method Treatment for C13 NMR Spectra of Fullerenes C60Br6

Abstract

The structural Raman spectra and NMR of the fullerene derivative (C60Br6) were simulated at room temperature from the tight-binding method and the first-principles calculations, respectively. The calculated Raman spectra results are compared with available experimental fullerene derivative (C60Br6) data. The simulated Raman spectrum of C60Br6 obtained almost all frequencies that are observed in experimental data; besides, some other frequencies are also obtained, which are not observed in the experimental data. In addition to these frequencies, further simulation to give P-polarization and U-polarization more accuracy and the polarization of experimental sample acquired become a complicated task. Besides the spectroscopic characterization of fullerene derivative (C60Br6), it also includes the prediction of C13 NMR fullerene derivative (C60Br6).