On the reaction of N and O atoms with carbon nanotubes

We have studied the reaction of N and O atoms with a (9,0) carbon nanotube using clusters and the ONIOM method with the B3LYP/6-31G* level of theory. For both N and O atoms in their ground state, addition to the CNT requires a surface crossing and presumably involves a barrier, while we show that ad...

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Bibliographic Details
Published inChemical physics letters Vol. 374; no. 5; pp. 501 - 505
Main Author Walch, Stephen P.
Format Journal Article
LanguageEnglish
Published Amsterdam Elsevier B.V 18.06.2003
Elsevier Science
Subjects
Cross-disciplinary physics: materials science; rheology
Exact sciences and technology
Materials science
Nanoscale materials and structures: fabrication and characterization
Physics
Atom cluster reaction
Binding energy
Addition reaction
Theoretical study
Density functional method
Carbon nanotubes
Excited states
Oxygen Atoms
Nitrogen Atoms
Nanostructured materials
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Summary:We have studied the reaction of N and O atoms with a (9,0) carbon nanotube using clusters and the ONIOM method with the B3LYP/6-31G* level of theory. For both N and O atoms in their ground state, addition to the CNT requires a surface crossing and presumably involves a barrier, while we show that addition of the excited state of N( 2D) has no barrier, and we believe this also to be true for O( 1D). Both N and O atoms bond in a bridged structure and have bond strengths of 25.0 and 67.9 kcal/mol (estimated), respectively, with respect to CNT plus the ground state of the N or O atom.
ISSN:0009-2614
1873-4448
DOI:10.1016/S0009-2614(03)00736-X