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Covalent Bond Formation in Defected Nanopeapods Induces Local Deformations on Nanotube Walls

Published online by Cambridge University Press:  01 February 2011

Takashi Yumura
Affiliation:, Georgetown University, Department of Chemistry, 37 and O streets NW Washington DC, Washington, DC, 20057-1227, United States
Miklos Kertesz
Affiliation:, Georgetown University, Department of Chemistry, 37th and O streets, NW, Washington, DC, 20057-1227, United States
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Properties of defected nanopeapods, in which a defected C60 cage with a C1–C59 topology is encapsulated inside a (10,10) single walled carbon nanotube, have been analyzed using density functional theory (DFT) calculations. When new CC bonds are formed between the defected C60 and the nanotube, the CC network of the nanotube is perturbed near the binding site, and has butadiene and quinonoid perturbations. Such geometrical changes could play an important role in the selective functionalizations of carbon nanotubes.

Research Article
Copyright © Materials Research Society 2007

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