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

Published

April 1, 2003

Author(s)

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

Abstract

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.

Citation

Physical Review B (Condensed Matter and Materials Physics)

Volume

67

Issue

No. 15

Pub Type

Journals

Keywords

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

Citation

Xie, R. , Bryant, G. and Smith, V. (2003), Raman Scattering in C₆₀ and C₄₈N₁₂ Aza-Fullerene: First-Principles Study, Physical Review B (Condensed Matter and Materials Physics) (Accessed May 4, 2024)