Predictions of enhanced chemical reactivity at regions of local conformational strain on carbon nanotubes: Kinky chemistry

Abstract

Simulations that model the effects of conformational strain on the chemical reactivity of single-walled carbon nanotubes suggest a method for significantly enhancing their reactivity locally by controlled deformations. The chemisorption of hydrogen atoms is predicted to be enhanced by as much as 1.6 eV at regions of high conformational deformation, suggesting that local reactivity will be significantly enhanced. Analysis of the local electronic density of states suggests the introduction of radical p orbital character to the sites that are locally deformed, consistent with the heightened reactivity and large pyramidalization angles at these sites. Preliminary experimental data consistent with this predicted heightened reactivity is also presented.