## Abstract

DFT calculations are applied to compare and contrast heteroatom doped T _{d} and C _{2} symmetry C _{24}X _{4} and C _{22}X _{6} (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 CC double bonds to accommodate heteroatoms in the fullerene cage. The calculated binding energies of 6.54 and 6.39eV/atom for C _{24}N _{4} and C _{22}N _{6}, 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 -24.16ppm compared to +2.09 for the sole carbon cage).

Original language | English (US) |
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Pages (from-to) | 14-18 |

Number of pages | 5 |

Journal | Computational and Theoretical Chemistry |

Volume | 994 |

DOIs | |

State | Published - Aug 15 2012 |

## Keywords

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