First-principles calculations of structural, electronic, vibrational, and magnetic properties of C₆₀ and C₄₈N₁₂: A comparative study

Ab initio calculations of the structures, electronic properties, vibrational frequencies, IR intensities, NMR shielding tensors, linear polarizabilities, and second-order hyperpolarizabilities of the C₄₈N₁₂ azafullerene were performed. Calculated results of C₄₈N₁₂ were compared to those of C₆₀ at the same level of theory. It was found that this azafullerene has some remarkable features, which are different from and can compete with C₆₀. Detailed studies of C₆₀ show the importance of electron correlations and the choice of basis sets in the ab initio calculations. Results for C₆₀ obtained with the B3LYP hybrid DFT method showed excellent agreement with experiment and demonstrate the needed efficiency and accuracy of this method for obtaining quantitative information on the structural, electronic, and vibrational properties of these materials.