Theoretical and Computational Modeling of Functionalization Energy for Armchair Molecular Models of Nanotubes

We investigated the functionalization energy with OH radical for the molecular models of (n,n) single wall carbon nanotubes. We found that the functionalization energy fits a sigmoid function with 1/N_c where N_c is the number of carbon atoms of the substrate. 1/N_c is the value of the Fukui's condensed function derived exactly in the hyphothesis of a "symmetrical substrate" i.e., all the atoms of the substrate are equivalent for symmetry. It was also shown the functionalization energy with OH radical, for our models of (n,n) single wall carbon nanotubes, in the limit for 1/N_c that tends to zero, is equal to the functionalization energy for the planar periodical structure obtained in the limit for the radius of the nanotubes that tends to infinity.