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- W2187803876 abstract "We have performed DFT calculations to devise some possible fullerene dimers (from <TEX>$C_{60}$</TEX> and <TEX>$C_{80}$</TEX>) connected through <TEX>$C_{24}$</TEX> and <TEX>$C_{36}$</TEX> bridge cages with the face-to-face linking model. The fullerene dimers with <TEX>$C_{36}$</TEX> bridges have lower binding energies and greater HOMO-LUMO gaps than those of the fullerene dimers with <TEX>$C_{24}$</TEX> bridges. Also, the replacement of <TEX>$C_{60}$</TEX> cages with <TEX>$C_{80}$</TEX> ones always leads to an increase in binding energies and HOMO-LUMO gaps in these systems. Dimerization of <TEX>$C_{60}$</TEX> and <TEX>$C_{80}$</TEX> fullerenes with <TEX>$C_{24}$</TEX> and <TEX>$C_{36}$</TEX> results in a significant decrease in antiaromaticity of the antiaromatic cages <TEX>$C_{24}$</TEX> and <TEX>$C_{80}$</TEX>, and an increase in the aromaticity of the aromatic cages <TEX>$C_{36}$</TEX> and <TEX>$C_{60}$</TEX>. Therefore, DFT results indicate that those fullerene dimers involving the initially harshly antiaromatic <TEX>$C_{24}$</TEX> or <TEX>$C_{80}$</TEX> cages are more energetically favorable configuration than the fullerene dimers involving the aromatic <TEX>$C_{36}$</TEX> and <TEX>$C_{60}$</TEX> cages." @default.
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- W2187803876 date "2014-04-20" @default.
- W2187803876 modified "2023-09-24" @default.
- W2187803876 title "Fullerene Dimers Connected through C24and C36Bridge Cages" @default.
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