Tunable adsorption on carbon nanotubes - art. no. 116802

We investigated the adsorption of a single atom, hydrogen and aluminum, on single-wall carbon nanotubes from first principles. The adsorption is exoth ermic, and the associated binding energy varies inversely as the radius of the zigzag tube. We found that the adsorption of a single atom and related properties can be modified continuously and reversibly by the external radi al deformation. The binding energy on the high curvature site of the deform ed tube increases with increasing radial deformation. The effects of curvat ure and radial deformation depend on the chirality of the tube.