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Ozonization at the vacancy defect site of the single-walled carbon nanotube

TitleOzonization at the vacancy defect site of the single-walled carbon nanotube
Publication TypeJournal Article
Year of Publication2006
AuthorsLiu, LV, Tian, WQ, Wang*, YA
JournalJ. Phys. Chem. B
Volume110
Pagination13037-13044
Date PublishedJul
Type of ArticleArticle
ISBN Number1520-6106
KeywordsAB-INITIO, DENSITY-MATRIX, ETHYLENE, FULLERENE, GAUSSIAN-ORBITALS, INITIO MOLECULAR-DYNAMICS, MECHANICS, OXYGEN, OZONE ADSORPTION, SIDEWALLS
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.

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