A DFT study on the structural and electronic properties of T-d and C-2 symmetry C24X4 and C22X6 heterofullerenes (X = B, Al, N, and P)

作者：Poursalemi F; Azarsa A; Momeni M R^*; Shakib F A

来源：Computational and Theoretical Chemistry, 2012, 994: 14-18.

DOI：10.1016/j.comptc.2012.06.001

• Small fullerene
• Nucleus independent chemical shift
• Heterofullerene
• DFT

DFT calculations are applied to compare and contrast heteroatom doped T-d and C-2 symmetry C24X4 and C22X8 (X = B. Al, N, and P) heterofullerenes. Vibrational frequency analysis confirms that all of the systems are true minima. Probing the geometries show the alteration of C=C double bonds to accommodate heteroatoms in the fullerene cage. The calculated binding energies of 6.54 and 6.39 eV/atom for C24N4 and C22N6, respectively, reveal them as the most stable heterofullerenes. Evaluating nucleus independent chemical shifts at the cage centers clearly show the high aromatic character of N-doped fullerenes (-29.33 and 24.16 ppm compared to +2.09 for the sole carbon cage).

• 出版日期2012-8-15