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First-Principles Calculations of Structural, Electronic, Vibrational and Magnetic Properties of C60 and C 48 N12: a Comparative Study



R H. Xie, Garnett W. Bryant, L Jensen, J Zhao, J H. Smith


We perform first-principles calculations of the structural, electronic, vibrational and magnetic properties of C48 N12 azafullerene and C60. Full geometrical optimization has shown that C48 N12 is characterized by several distinguish features: only one nitrogen atom per pentagon, two nitrogen atoms preferentially sitting in one hexagon, S6 symmetry, six unique nitrogen-carbon and nine unique carbon-carbon bond lengths. The Mulliken analysis indicates that the doped nitrogen atoms in C48 N12 exist as electron acceptors and three-fourths of carbon atoms as electron donors. Total energy calculations of C48 N12 show that the highest occupied molecular orbital (HOMO) is a doubly degenerate level of ag symmetry and the lowest unoccupied molecular orbital (LUMO) is a nondegenerate level with au symmetry. Vibrational frequency analysis predicts that C48 N12 has totally 116 vibrational modes: 58 modes are infrared-active and 58 modes are Raman-active. It is found that C48 N12 exhibits 10 NMR spectral signals. Enhancement in the dipole polarizability is found due to the delocalized electrons in C48 N12 and C60. 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. Our first-principles results suggest that C48 N12 could have potential applications as semiconductor components and possible building materials for molecular electronics, photonic devices and good diamagnetic materials.
Journal of Chemical Physics


Ab initio, Azafullerene, C<sub>60</sub>, DFT, hyperpolarizability, infrared, NMR, polarizability


Xie, R. , Bryant, G. , Jensen, L. , Zhao, J. and Smith, J. (2021), First-Principles Calculations of Structural, Electronic, Vibrational and Magnetic Properties of C<sub>60</sub> and C <sub>48</sub> N<sub>12</sub>: a Comparative Study, Journal of Chemical Physics (Accessed July 13, 2024)


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Created October 12, 2021