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Raman Scattering in C60 and C48N12 Aza-Fullerene: First-Principles Study



R H. Xie, Garnett W. Bryant, V H. Smith


We carry out large-scale ab initio calculations of Raman scattering activity and Raman-active frequencies (RAF s) in C48 N12 aza-fullerene. Th 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 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.
Physical Review B (Condensed Matter and Materials Physics)
No. 15


ab initio, basis set, C48N12, C60, fullerene, Raman Scattering


Xie, R. , Bryant, G. and Smith, V. (2003), Raman Scattering in C<sub>60</sub> and C<sub>48</sub>N<sub>12</sub> Aza-Fullerene: First-Principles Study, Physical Review B (Condensed Matter and Materials Physics) (Accessed February 21, 2024)
Created March 31, 2003, Updated October 12, 2021