화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.106, No.26, 6381-6386, 2002
Vibrational Raman spectra of C-70 and C-70(6-) studied by density functional theory
Vibrational frequencies of fullerene C-70 and fulleride C-70(6-) have been calculated with density functional theory at the B3LYP/6-31G* level. Raman activities are calculated using polarizability derivatives estimated by Hartree-Fock approximation. Good agreement with experiment is achieved when the calculated vibrational frequencies are uniformly scaled by a factor of 0.98 for C-70. Strong Raman peaks Of C-70 are assigned on the basis of both frequency and intensity information. Assignment for the weak Raman peaks is proposed. The calculated vibrational frequencies and intensities of C-70(6-) are presented. The intensity changes of IR and Raman peaks on going from C-70 to C-70(6-) are also addressed.