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First-Principles Calculations of Structural Electronic Vibrational and Magnetic Properties of C60 and C48 N12: A Comparative Study



Rui-Hua Xie, G C. Bryant, L Jensen, V H. Smith


The structural, electronic, vibrational, and magnetic properties of the C48N12 azafullerene and C60 are comparatively studied from the first-principles calculations. Full geometrical optimization and Mulliken charge analysis are performed. Electronic structure calculations of C48N12 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 of au symmetry. The calculated binding energy per atom and HOMO-LUMO energy gap of C48N12 are about 1 eV smaller than those of C60. Because of electron correlations, the HOMO-LUMO gap decreases about 5 eV and the binding energy per atom increases about 2 eV. The average second-order hyperpolarizability of C48Nd12^ is about 55% larger than that of C60. Our vibrational frequency analysis predicts that C48N12 has 58 infrared-active and 58 Raman-active vibrational modes. Two different methods for calculating nuclear magnetic shielding tensors of C60 and C48N12 are compared, and we find that C48N12 exhibits eight 13C and two 15N NMR spectral signals. Our best-calculated results for C60 are in excellent agreement with experiment. Our results suggest that C48N12 has potential applications as semiconductor components, nonlinear optical materials, and possible building blocks for molecular electronics and photonic devices.
Journal of Chemical Physics
No. 19


ab initio, azafullerene, C<sub>60</sub>, DFT, hyperpolarizability, infrared, NMR, polarizability


Xie, R. , Bryant, G. , Jensen, L. and Smith, V. (2003), 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 May 29, 2024)


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Created February 1, 2003, Updated February 17, 2017