A DFT study on the structural and electronic properties of T d and C 2 symmetry C 24X 4 and C 22X 6 heterofullerenes (X=B, Al, N, and P)

F. Poursalemi, A. Azarsa, M. R. Momeni, F. A. Shakib

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Abstract

DFT calculations are applied to compare and contrast heteroatom doped T d and C 2 symmetry C 24X 4 and C 22X 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 24N 4 and C 22N 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 languageEnglish (US)
Pages (from-to)14-18
Number of pages5
JournalComputational and Theoretical Chemistry
Volume994
DOIs
StatePublished - Aug 15 2012

Keywords

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

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