Effect of local strain on the reactivity of carbon nanotubes

The heats of addition of H atom and Me-. radical to carbon atoms of a capped (10,10)-nanotube were calculated by the molecular dynamics (MD) method with Brenner's potential. According to calculations, the reaction heats linearly depend on the pyramidalization angle, which is a quantitative measure of the local curvature and strain in the planar carbon Sheet in the vicinity of the reaction center. Depending on the pyramidalization angle (0-20degrees), the change in the reaction energy can reach 1 eV. Comparison of the results obtained for a model reaction CH3. + H-. --> CH4 using the ab initio approach and M D simulations with Brenner's potential shows that this potential can be used in studies of the effect of pyramidalization of the carbon center on its reactivity.