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Published April 15, 2004 | Published
Journal Article Open

Vacancy-mediated mechanism of nitrogen substitution in carbon nanotubes


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.

Additional Information

©2004 The American Physical Society. (Received 18 February 2004; published 30 April 2004) D.S. is supported by NASA Contract No. DTTS59-99-D-00437 to CSC. M.M. gratefully acknowledges grant support from NSF (Grant No. ITR-0221916), U.S. DOE (Grant No. 00-63857), NASA (Grant No. 02-65679), and KSTC (Grant No. 03-66986). A.M.R. gratefully acknowledges support under grants through NASA Ames Research Center and NSF (ERC EEC-9731680 and NIRT 0304019 and 0244290).

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