Jump to main content
Jump to site search

Issue 19, 2001
Previous Article Next Article

Direct dynamics simulations of the oxidation of a single wall carbon nanotube

Author affiliations


Classical dynamics simulations, coupled directly with semiempirical molecular orbital theory, reveal some of the important oxidation chemistry occurring in single wall carbon nanotubes. Two chemisorption reactions, 1,2 and 1,4-cycloaddition with 1O2, are observed from the simulations, the latter determined as the kinetically favored adsorption pathway and confirmed with ab initio HF/6-31g total energy calculations. Opening of the nanotube is found to occur by the decomposition of a cyclic 1,2-peroxide-like addition product, which can be formed directly through a symmetric concerted addition reaction or by diffusion of the O2 moiety from the 1,4-addition product. The oxygen induced degradation of the nanotube is initiated by tube opening followed by a two-step mechanism involving desorption of CO. The presence of a highly strained four-membered ring in the cap, following elimination of CO, is observed in the simulations. Consistent with experimental observation, the nanotube cap is oxidized substantially faster than is the cylindrical base of the tube. This suggests, as has previous work, that oxidation will initially occur preferentially at the cap and selectively with the pentagons. A likely product of cap removal consists of an open end oxygen-terminated nanotube.

Back to tab navigation

Publication details

The article was received on 26 Apr 2001, accepted on 26 Jul 2001 and first published on 31 Aug 2001

Article type: Paper
DOI: 10.1039/B103762P
Citation: Phys. Chem. Chem. Phys., 2001,3, 4376-4383
  •   Request permissions

    Direct dynamics simulations of the oxidation of a single wall carbon nanotube

    D. J. Mann and W. L. Hase, Phys. Chem. Chem. Phys., 2001, 3, 4376
    DOI: 10.1039/B103762P

Search articles by author