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We have developed a model to predict the chemical reactivity of carbon nanotubes (CNTs) quantitatively from their initial structures. The parameters, universal for each reaction, of the model can be obtained from a graphene sheet analysis. The chemical reactivity of hydrogenation, hydroxylation, and fluorination were predicted within 0.1−0.3 eV errors, compared with first principle simulation results. The model also predicted the enhanced chemical reactivity of mechanically bent CNTs. The predictions can be applied to the controlled functionalization of CNTs.
Park et al. (Thu,) studied this question.