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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 35, Number 4
BKCSDE 35(4)
April 20, 2014 

 
Title
Fullerene Dimers Connected through C24 and C36 Bridge Cages
Author
Maryam Anafcheh, Reza Ghafouri*
Keywords
Fullerene dimers, NICS, HOMO–LUMO gap, Binding energy, DFT
Abstract
We have performed DFT calculations to devise some possible fullerene dimers (from C60 and C80) connected through C24 and C36 bridge cages with the face-to-face linking model. The fullerene dimers with C36 bridges have lower binding energies and greater HOMO-LUMO gaps than those of the fullerene dimers with C24 bridges. Also, the replacement of C60 cages with C80 ones always leads to an increase in binding energies and HOMO-LUMO gaps in these systems. Dimerization of C60 and C80 fullerenes with C24 and C36 results in a significant decrease in antiaromaticity of the antiaromatic cages C24 and C80, and an increase in the aromaticity of the aromatic cages C36 and C60. Therefore, DFT results indicate that those fullerene dimers involving the initially harshly antiaromatic C24 or C80 cages are more energetically favorable configuration than the fullerene dimers involving the aromatic C36 and C60 cages.
Page
1005 - 1010
Full Text
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