Density functional theory was used to investigate the adsorption mechanism of O3 on the side-walls of C(5,5), C(8,8) and C(10,0) single-wall carbon nanotubes containing Stone-Wales defects of various orientations. An understanding of the adsorption of O3 on single-walled carbon nanotubes side-walls with Stone-Wales defects was obtained by examining local structural changes, described by the pyramidization angle. Upon investigating the electronic structure of ozonized single-walled carbon nanotubes, the results were found to be consistent with experimental observations in some cases.

Density Functional Theory Calculations of Ozone Adsorption on Sidewall Single-Wall Carbon Nanotubes with Stone-Wales Defects. B.Akdim, T.Kar, X.Duan, R.Pachter: Chemical Physics Letters, 2007, 445[4-6], 281-7