We carry out large scale {\sl ab initio} calculations of Raman scattering activities and Raman-active frequencies (RAFs) in C48N12 aza-fullerene. The results are compared with those of C60. Twenty-nine non-degenerate polarized and 29 doubly-degenerate unpolarized RAFs are predicted for C48N12. The RAF of the strongest Raman signal in the low- and high-frequency regions and the lowest and highest RAFs for C48N12 are almost the same as those of C60. The study of C60 reveals the importance of electron correlations and the choice of basis sets in the {\sl ab initio} calculations. Our best calculated results for C60 with the B3LYP hybrid density functional theory are in excellent agreement with experiment and demonstrate the desirable efficiency and accuracy of this theory for obtaining quantitative information on the vibrational properties of these molecules.
@article{arxiv.cond-mat/0301190,
title = {Raman scattering in C_{60} and C_{48}N_{12} aza-fullerene: First-principles study},
author = {Rui-Hua Xie and Garnett W. Bryant and Vedene H. Smith},
journal= {arXiv preprint arXiv:cond-mat/0301190},
year = {2009}
}