Ozone adsorption on carbon nanotubes was investigated using density functional theory. It was found that strong chemisorption occurred when ozone adsorbed on Stone-Wales defects, leading to the formation of a CO covalent bond and structural relaxation. It was also observed that a large binding energy and charge transfer was associated with ozone adsorption on ideal carbon nanotubes; consistent with the oxidizing power of ozone. The results showed that an outward relaxation of the carbon atoms of the defect core was induced by the Stone-Wales defects.

Ozone Adsorption on Carbon Nanotubes: the Role of Stone-Wales Defects. S.Picozzi, S.Santucci, L.Lozzi, L.Valentini, B.Delley: Journal of Chemical Physics, 2004, 120[15], 7147-52