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

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
Externally published	Yes

All Science Journal Classification (ASJC) codes

Biochemistry
Condensed Matter Physics
Physical and Theoretical Chemistry

Keywords

DFT
Heterofullerene
Nucleus independent chemical shift
Small fullerene

Access to Document

10.1016/j.comptc.2012.06.001

Cite this

@article{d9d933504bd0461ea7e4cde2e39ea91f,

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).",

keywords = "DFT, Heterofullerene, Nucleus independent chemical shift, Small fullerene",

author = "F. Poursalemi and A. Azarsa and Momeni, {M. R.} and Shakib, {F. A.}",

year = "2012",

month = aug,

day = "15",

doi = "10.1016/j.comptc.2012.06.001",

language = "English (US)",

volume = "994",

pages = "14--18",

journal = "Computational and Theoretical Chemistry",

issn = "2210-271X",

publisher = "Elsevier BV",

}

TY - JOUR

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).

KW - DFT

KW - Heterofullerene

KW - Nucleus independent chemical shift

KW - Small fullerene

UR - http://www.scopus.com/inward/record.url?scp=84864320012&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84864320012&partnerID=8YFLogxK

U2 - 10.1016/j.comptc.2012.06.001

DO - 10.1016/j.comptc.2012.06.001

M3 - Article

AN - SCOPUS:84864320012

SN - 2210-271X

VL - 994

SP - 14

EP - 18

JO - Computational and Theoretical Chemistry

JF - Computational and Theoretical Chemistry

ER -