Ozonization at the vacancy defect site of the single-walled carbon nanotube was studied using static quantum mechanics and atom-centered density matrix propagation-based ab initio molecular dynamics within a two-layer ONIOM approach. Among five different reaction pathways at the vacancy defect, the reaction involving the unsaturated active carbon atom was the most probable one, where ozone underwent fast dissociation at the active carbon atom at 300K. The present work provided a microscopic understanding of ozonization at the vacancy defect site of the single-walled carbon nanotube.

Ozonization at the Vacancy Defect Site of the Single-Walled Carbon Nanotube. L.V.Liu, W.Q.Tian, Y.A.Wang: Journal of Physical Chemistry B, 2006, 110[26], 13037-44