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Chemical reaction of nitric oxides with the 5-1DB defect of the single-walled carbon nanotube

TitleChemical reaction of nitric oxides with the 5-1DB defect of the single-walled carbon nanotube
Publication TypeJournal Article
Year of Publication2006
AuthorsLiu, LV, Tian, WQ, Wang*, YA
JournalJ. Phys. Chem. B
Volume110
Pagination1999-2005
Date PublishedFeb
Type of ArticleArticle
ISBN Number1520-6106
KeywordsAB-INITIO, BORON, chemisorption, density, DOPED CARBON, MOLECULAR-MECHANICS, NITROGEN, ONIOM, OPTIMIZATION, sensors
Abstract

In this work, we applied a two-layered ONIOM (B3LYP/6-31G(d):UFF) method to study the reaction of nitric oxides with a 5-1DB defect on the sidewall of the single-walled carbon nanotube (SWCNT). We have chosen a suitable ONIOM model for the calculation of the SWCNT based on the analyses of the frontier molecular orbitals,, local density of states, and natural bond orbitals. Our calculations clearly indicate that the 5-1DB defect is the chemically active center of the SWCNT. In the reaction of nitric oxides with the defected SWCNT, the 5-1DB defect site can capture a nitrogen atom from nitric oxides, yielding the N-substitutionally doped SWCNT. We have explored the reaction pathway in detail. Our work verifies the chemical reactivity of the 5-1DB defects of the SWCNTs, indicates that the 5-1DB defect is a possible site for the functionalization of the SWCNTs, and demonstrates a possible way to fabricate position controllable substitutionally doped SWCNTs with a low doping concentration under mild conditions via some simple chemical reactions.

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