2003/01/13 by Rui-Hua Xie, Rui‐Hua Xie, Garnett W. Bryant +2
Chemistry · Materials Science · Physics and Astronomy · #Boron and Carbon Nanomaterials Research #Carbon Nanotubes in Composites #Fullerene Chemistry and Applications #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.67.155404
published as Phys.Rev.B 67(15), 155404 (2003) · submitted to Phys.Rev.B
arxiv created 2003/01/13 · openalex publication_date 2003/04/11 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
We carry out large-scale ab initio calculations of Raman scattering activities and Raman-active frequencies (RAF's) in C48N12 aza-fullerene. The results are compared with those of C60. Twenty-nine nondegenerate polarized and 29 doubly degenerate unpolarized RAF's are predicted for C48N12. The RAF of the strongest Raman signal in the low- and high-frequency regions and the lowest and highest RAF's 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 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.