AVS 53rd International Symposium
    Surface Science Tuesday Sessions
       Session SS1-TuA

Paper SS1-TuA9
Argon Beam Mediated Modification of Nanotube-Based Structures using Classical Molecular Dynamics

Tuesday, November 14, 2006, 4:40 pm, Room 2002

Session: Surface Structure and Morphology
Presenter: S.K. Pregler, University of Florida
Authors: S.K. Pregler, University of Florida
S.B. Sinnott, University of Florida
Correspondent: Click to Email
Argon deposition on polymer and nanostructured carbon substrates can induce localized surface chemical modifications that include cross-linking and chemical functionalization. Here, we examine argon deposition at 80 eV on graphite sheets, multi-walled carbon nanotubes, and polymer-carbon nanotube composites at experimentally relevant fluences. The approach is classical molecular dynamics simulations using the reactive empirical bond-order (REBO) potential to determine the interactions for short-ranged interactions and the Lennard-Jones potential to determine the forces for long-ranged interactions in the multi-walled carbon nanotube and nanotube-polymer composite systems. The graphite system is modeled with the adaptive intermolecular REBO (AIREBO) potential. Several types of defects are predicted to occur in the graphite system, and they show good agreement with experimental findings. In the case of the multi-walled carbon nanotube system, the influence of deposition on the mechanical properties of the nanotube (sword-in-sheath failure) is shown to be considerable. Lastly, the argon beam is predicted to cause substantial changes to the interfaces in the nanotube-polymer composite systems. This work is supported by the National Science Foundation (CHE-0200838).