AVS 50th International Symposium
    Nanotubes Thursday Sessions
       Session NT-ThM

Paper NT-ThM10
Polyatomic-Ion Beam Induced Chemical Functionalization of Carbon Nanotube-Polystyrene Composites

Thursday, November 6, 2003, 11:20 am, Room 317

Session: Nanotube Growth and Processing
Presenter: S.B. Sinnott, University of Florida
Authors: Y. Hu, University of Florida
S.B. Sinnott, University of Florida
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Classical molecular dynamics simulations with empirical potentials are used to study polyatomic-ion deposition on nanotube-polystyrene composites. The forces in the simulation are calculated with a many-body, reactive empirical bond-order potential for hydrocarbons and fluorocarbons. The ion beam consists of 50 C@sub 3@F@sub 5@@sup +@ ions and the composite consists of (10,10) single-walled carbon nanotubes embedded in crystalline polystyrene. The ions impact at random points on the composite slabs along the substrate normal. The composites differ in the embedding depth of the nanotube within the polystyrene matrix and the orientation of the nanotubes relative to the polystyrene chains. The simulations predict that chemical modification of the carbon nanotubes can be achieved through polyatomic-ion beam deposition. They also predict the dependence of such modifications on the incident energy of the ions and embedding depth of the carbon nanotubes. The findings could have important implications for the production of carbon nanotube-based nanocomposite materials with improved load-bearing capabilities. The work is supported by the National Science Foundation through grant CHE-0200838.