title: Ozonization at the vacancy defect site of the single-walled carbon nanotube.
abstract: The ozonization at the vacancy defect site of the single-walled carbon nanotube has been studied by static quantum mechanics and atom-centered density matrix propagation based ab initio molecular dynamics within a two-layered ONIOM approach. Among five different reaction pathways at the vacancy defect, the reaction involving the unsaturated active carbon atom is the most probable pathway, where ozone undergoes fast dissociation at the active carbon atom at 300 K. Complementary to the experiments, our work provides a microscopic understanding of the ozonization at the vacancy defect site of the single-walled carbon nanotube.
authors.affiliation: Department of Chemistry, University of British Columbia, Vancouver, BC V6T 1Z1, Canada.
authors.forename: Lei Vincent
authors.initials: LV
authors.lastname: Liu
authors.forename: Wei Quan
authors.initials: WQ
authors.lastname: Tian
authors.forename: Yan Alexander
authors.initials: YA
authors.lastname: Wang