Abstract
Esterification of oxidized carbon nanotubes (CNTs) can open a new route for the separation of zigzag and armchair nanotubes. We studied theoretically (by using hybrid DFT within the ONIOM embedding protocol) the reactions of monocarboxy-substituted oxidized tips of zigzag and armchair single-walled CNTs (SWCNTs) with methanol. According to the calculated values of activation energy, Gibbs free-activation barriers, and enthalpies of formation for the SWCNT-(COOH)H5 models, the zigzag nanotube isomer is more reactive as compared to its armchair counterpart. For other models we obtained variable results.
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