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Nitrogen substitution reaction in a graphene sheet and carbon nanotubes of different diameter are investigated using the generalized tight-binding molecular dynamics method. The formation of a vacancy in curved graphene sheet or a carbon nanotube is found to cause a curvature dependent local reconstruction of the surface. Our simulations and analysis show that vacancy mediated N substitution (rather than N chemisorption) is favored on the surface of nanotubes with diameter larger than 8 nm. This predicted value of the critical minimum diameter for N incorporation is confirmed by experimental results presented on nitrogen-doped multiwalled nanotubes with [approximate]5 at. % nitrogen prepared by the thermal chemical vapor deposition process.

Vacancy-mediated mechanism of nitrogen substitution in carbon nanotubes