Raman scattering in C_{60} and C_{48}N_{12} aza-fullerene: First-principles study

TL;DR

This study uses first-principles calculations to analyze Raman scattering in C60 and C48N12 aza-fullerene, revealing similarities in Raman-active frequencies and emphasizing the importance of electron correlations and basis set choices.

Contribution

First-principles Raman scattering analysis of C48N12 aza-fullerene, comparing it with C60, and demonstrating the effectiveness of B3LYP density functional theory for vibrational properties.

Findings

29 non-degenerate and 29 doubly-degenerate RAFs predicted for C48N12

Raman signals of C48N12 similar to C60 in key frequency regions

B3LYP results for C60 match experimental data well

Abstract

We carry out large scale {\sl ab initio} calculations of Raman scattering activities and Raman-active frequencies (RAFs) in ${\rm C}_{48}{\rm N}_{12}$ aza-fullerene. The results are compared with those of ${\rm C}_{60}$. Twenty-nine non-degenerate polarized and 29 doubly-degenerate unpolarized RAFs are predicted for ${\rm C}_{48}{\rm N}_{12}$. The RAF of the strongest Raman signal in the low- and high-frequency regions and the lowest and highest RAFs for ${\rm C}_{48}{\rm N}_{12}$ are almost the same as those of ${\rm C}_{60}$. The study of ${\rm C}_{60}$ reveals the importance of electron correlations and the choice of basis sets in the {\sl ab initio} calculations. Our best calculated results for ${\rm C}_{60}$ 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.