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.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry