A reexamination of the chemisorption and desorption of ozone on the exterior of a (5,5) single-walled carbon nanotube

The chemisorption of ozone on the side wall of an infinitely long (5,5) tube, and its subsequent desorption and decomposition, is reexamined by planewave/pseudopotential based density functional theory (DFT) and ONIOM calculations. Previous ONIOM results were found to be inadequate due to the small size of the inner layer. Analysis on the molecular vibrations for ozonized (5,5) tubes and for an epoxy adduct also identified bands around 920 and 1380 cm−1 regions, which were previously observed in experiment.