Density functional theory calculations of ozone adsorption on sidewall single-wall carbon nanotubes with Stone-Wales defects

In this study, we employed density functional theory to investigate the adsorption mechanisms of O3 on the sidewalls of C(5,5), C(8,8), and C(10,0) single-wall carbon nanotubes (SWCNTs), also having Stone-Wales (SW) defects with different orientations. An understanding of the adsorption of O3 on SWCNT sidewalls with SW defects was obtained by examining local structural changes, described by the pyramidalization angle, while in investigating the electronic structure of ozonized SWCNT, the results were found to be consistent with experimental observations in some cases.