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Hydrogen-induced Unzipping of Single-Walled Carbon Nanotubes

Henry Scudder·Gang Lu·Nicholas Kioussis
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Abstract

The chemisorption of atomic hydrogen on the single-walled armchair carbon nanotube is studied with ab initio calculations. A single H atom is found to be chemisorbed on both the inside and outside wall of the nanotube. The binding energy of H adsorption at the exterior of the nanotube is much greater than that at the interior of the nanotube. For the first time, we predict that two rows of H atoms chemisorbed on selective sites exterior to the nanotube can break the nearest-neighbor C-C bond of the nanotube through the concerted formation of C-H bonds, leading to the unzipping of the nanotube wall. We provide insights into the underlying electronic structure responsible for the H-induced unzipping of the nanotube, lending strong support to the recent experimental observations for the coalescence of single-walled nanotubes in the presence of atomic hydrogen. Interestingly, H atoms chemisorbed inside the nanotube do not lead to the breaking of the C-C bonds.

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Henry Scudder, Gang Lu, Nicholas Kioussis. 2002-08-31. Hydrogen-induced Unzipping of Single-Walled Carbon Nanotubes. https://arxiv.org/abs/cond-mat/0208542

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