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| - Local Modifications of Single-Wall Carbon Nanotubes Induced by Bond Formation withEncapsulated Fullerenes
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| - Defected fullerenes in nanopeapods form bonds with the encapsulating single-walled carbon nanotubes whenirradiated by an electron beam leading to changes in the guest (fullerene) and the host (nanotube). Intrinsicreaction coordinate (IRC) analysis based on B3LYP hybrid density functional theory shows that a C1−C59defect with a single protruding C atom is initially formed from the C60(Ih) cage. The high activation energyfor this step (8.37 eV (193.0 kcal/mol)), being assumed to be accessible during irradiation, is lower than thatof the Stone−Wales rearrangement on the sp2 network. The binding of the defected fullerene to the nanotubeis preferential, orthogonal bonds relative to the tube axis being slightly preferred. Because of the covalentbonds formed between the guest and host, the carbon network on the nanotube is locally perturbed in thevicinity of the binding site. As a result of the new bonds, bisnorcaradiene-like as well as quinonoid-likepatterns appear near the binding site. These results are interpreted using orbital interaction and Clar diagramarguments. The changes in the bonding pattern on the nanotube should be significant in further functionalizationof carbon nanotubes.
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