posted on 2006-07-06, 00:00authored byLei Vincent Liu, Wei Quan Tian, Yan Alexander Wang
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.