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Published August 20, 2009 | public
Journal Article

First-Principles Study of Chemisorption of Oxygen and Aziridine on Graphitic Nanostructures


Using ab initio plane wave pseudopotential calculations, we study the energetics and structure of adsorbed linear arrays of oxygen and aziridine on carbon nanotubes, graphitic ribbons, and graphene sheets. Chemisorption of arrays of O or NH causes splitting of the CC bond and local deformation of the graphitic structures. The (3,3) nanotube cross section assumes a teardrop-like shape, while graphene sheets warp into a new local geometry around the chemisorbed molecules. The interior of a (3,3) nanotube is less prone to oxidation than the exterior because of steric effects. A zigzag (6,0) nanotube is less reactive and thus chemically more stable than an armchair (3,3) nanotube. The results suggest a partial explanation for the experimentally observed selective etching of metallic carbon nanotubes.

Additional Information

© 2009 American Chemical Society. Received: May 15, 2009. Publication Date (Web): June 22, 2009. This material was based in part upon work supported by the National Science Foundation (CTS-0613981).

Additional details

August 20, 2023
October 19, 2023