Abstract:Recently it was found non‐oxidative unzipping of functionalized multiwall carbon nanotubes (CNT) in solvent‐free reaction. In order to relate the effect of functionalization to the unzipping process we have modelled, using ab‐initio methods, various small diameter single wall CNT functionalized with pyrrolidine. Using a density functional theory code we have studied the electronic and vibrational properties of these structures where the pyrrolidine on the external wall is either at longitudinal or transversal … Show more
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