AVS 47th International Symposium
    Thin Films Wednesday Sessions
       Session TF-WeM

Paper TF-WeM3
Thin-Film Growth on Polymer Surfaces through Polyatomic Ion Deposition: Molecular Dynamics Simulations

Wednesday, October 4, 2000, 9:00 am, Room 203

Session: Modeling of Thin Film Growth
Presenter: Y. Ji, The University of Kentucky
Authors: Y. Ji, The University of Kentucky
S.B. Sinnott, The University of Kentucky
Correspondent: Click to Email
Ion deposition on polymer surfaces is widely used to deposit polymer thin films or modify the mechanical properties of the polymer surface. In this work the reactions of polyatomic ions with a polystyrene surface are investigated through classical molecular dynamics simulations. The classical reactive empirical bond order potential is used.@footnote 1@ The particular ions of interest are CH@sub 3@@sup +@ and C@sub 3@H@sub 5@@sup +@ which are deposited over a range of energies from 20 to 100 eV. The chemical reactions that occur on impact are shown to depend heavily not only on the incident energy but also on the structure and size of the ion. Information about penetration depths and energy transfers are also obtained from the simulations. The results are compared to experimental data obtained for the growth of fluorocarbon thin films through the deposition of the comparable fluorocarbon species on polystyrene. There is generally good agreement between the experimental and computational results.@footnote 2@ The simulations also address the effect of incident angle on the results of ion deposition. The differences between the reactions that occur at normal incidence and at various angles are discussed. This work is supported by the National Science Foundation (CHE-9708049). @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@M.B.J. Wijesundara, L. Hanley, B. Ni and S.B. Sinnott, Proceedings of the National Academy of Science, USA 97 23-27 (2000).