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1 article(s) from Ricart, Josep M

Electron-beam-promoted fullerene dimerization in nanotubes: insights from DFT computations

Laura Abella,
Gerard Novell-Leruth,
Josep M. Ricart,
Josep M. Poblet and
Antonio Rodríguez-Fortea

Beilstein J. Org. Chem. 2024, 20, 92–100, doi:10.3762/bjoc.20.10

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Scheme 1: Proposed radical cation mechanism for the dimerization of two C₆₀ cages inside a metallic carbon na...

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Figure 1: DFT-optimized structures of C₆₀ dimers 1-D₂_h, 1-C_s and nanotubular C₁₂₀-NT-D₅_d fullerene.

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Figure 2: Energy profiles for the dimerization of 2 C₆₀ and C₆₀ + C₆₀^•+ fullerenes in the gas phase. All ener...

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Figure 3: Energy profiles for the dimerization of 2 C₆₀ (neutral) and C₆₀ + C₆₀^•+ (radical cation) fullerenes...

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Figure 4: Proposed sequence of C₆₀ dimers up to the formation of dimer HPR-C_s^•⁺.

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Published 17 Jan 2024

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