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

doi:10.1016/j.comptc.2012.06.001

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

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-review

3 Scopus citations

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 language	English (US)
Pages (from-to)	14-18
Number of pages	5
Journal	Computational and Theoretical Chemistry
Volume	994
DOIs	https://doi.org/10.1016/j.comptc.2012.06.001
State	Published - Aug 15 2012

Keywords

DFT
Heterofullerene
Nucleus independent chemical shift
Small fullerene

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title = "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)",

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).",

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T1 - 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)

AU - Poursalemi, F.

AU - Azarsa, A.

AU - Momeni, M. R.

AU - Shakib, F. A.

PY - 2012/8/15

Y1 - 2012/8/15

N2 - 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).

AB - 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).

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KW - Nucleus independent chemical shift

KW - Small fullerene

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