First-principles investigations on the functionalization of chiral and non-chiral carbon nanotubes by Diels-Alder cycloaddition reactions.

Abstract

Functionalization of single-walled carbon nanotubes through cycloaddition reactions constitutes an effective route to obtain novel nanostructured materials with interesting properties. In this paper, we perform density functional theory calculations on Diels-Alder reactions at the sidewall of armchair, zigzag and chiral nanotubes by applying finite-length… (More)
DOI: 10.1039/b808152b

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