Abstract
The initial steps of single-wall carbon nanotube (SWNT) oxidation in nitric acid were studied using a (6,6) supercell with a mono-vacancy defect and employing spin-polarised density functional theory. According to our results, the geometric changes that occur during the process are significantly localised around the vacancy. The carbonyl group generation does not change the metallic nature of the nanosystem. Vibrational thermal corrections calculated using full and partial Hessian vibrational analysis indicated a small contribution to the reaction energy. An overall favourable oxidation pathway is proposed and includes an initial NO2+ exothermic electrophilic attack followed by an endothermic oxaziridine formation.
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