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

Simulations that model the effects of conformational strain on the chemical reactivity of single-walled carbon nanotubes suggest a method for signific antly enhancing their reactivity locally by controlled deformations. The ch emisorption of hydrogen atoms is predicted to be enhanced by as much as 1.6 eV at regions of high conformational deformation, suggesting that local re activity will be significantly enhanced. Analysis of the local electronic d ensity of states suggests the introduction of radical p orbital character t o the sites that are locally deformed, consistent with the heightened react ivity and large pyramidalization angles at these sites. Preliminary experim ental data consistent with this predicted heightened reactivity is also pre sented.