AVS 47th International Symposium
    Nanotubes - Science and Applications Monday Sessions
       Session NM+NS-MoM

Paper NM+NS-MoM4
Chemical Functionalization of Single-Walled and Multi-Walled Carbon Nanotubes through Ion Bombardment: Predictions from Molecular Dynamics Simulations Nanotubes

Monday, October 2, 2000, 9:20 am, Room 309

Session: Carbon Nanotubes: Functionalization and Applications
Presenter: S.B. Sinott, The University of Kentucky
Authors: B. Ni, The University of Kentucky
S.B. Sinott, The University of Kentucky
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Molecular dynamics simulations have been performed to study the bombardment of single-walled and multi-walled (double and triple) nanotube bundles by CH@sub 3@@sup +@ ions at impacting energies 10, 45, and 80 eV. The reactive empirical bond order potential for hydrocarbons was used in the classical simulations.@footnote 1@ The simulations predict that there is a high probability of radical or fragment adsorption to the nanotube walls which could serve as precursors to the chemical functionalization of the nanotube walls.@footnote 2@ In addition, the simulations show that ion bombardment at 80 eV can lead to cross-linking among the single-walled nanotubes that could stabilize the bundle relative to shear. The multi-walled nanotubes are predicted to be stiffer to scattering than the single-walled nanotubes, leading to increased fragmentation of the incident ions at lower energies. The results are compared to preliminary experimental results for the ion bombardment of muli-walled nanotubes and found to be in good agreement. This work was supported by the NSF (CHE-9708049 and the NSF MRSEC at the University of Kentucky, DMR-9809686) and by the NASA Ames Research Center (NAG 2-1121). @FootnoteText@ @footnote 1@S.B. Sinnott, L. Qi, O.A. Shenderova, D.W. Brenner, in Chapter 1 of Volume IV of ADVANCES IN CLASSICAL TRAJECTORY METHODS, Molecular Dynamics of Clusters, Surfaces,Liquids, and Interfaces, Ed. W. Hase (JAI Press, Inc., Stamford, CT, 1999), pp. 1-26. @footnote 2@B. Ni and S.B. Sinnott, Physical Review B 61, 2000 (in press).