Molecular dynamics simulations of the chemical modification of polystyrene through C xF y + beam deposition

Inkook Jang, Susan B. Sinnott

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The chemical modification of polystyrene through the deposition of a beam of polyatomic fluorocarbon ions (C 3F 3 + and CF 3 +) at experimental fluences is studied using classical molecular dynamics simulations with many-body empirical potentials. To facilitate these simulations, a new C-H-F potential is developed on the basis of the second-generation reactive empirical bond-order potential for hydrocarbons developed by Brenner. Lennard-Jones potentials are used to model long-range van der Waals interactions. The incident energy of the ion beam is 50 eV/ion, and it is deposited normal to the surface. The simulations illustrate the important differences in the chemical interactions of these polyatomic ions with the polystyrene. The CF 3 + ions are predicted to be more effective at fluorinating the polystyrene than C 3F 5 + ions, and the dissociation of the C 3F 5 + ions produce long-lived precursors to fluorocarbon thin film nucleation.

Original languageEnglish (US)
Pages (from-to)18993-19001
Number of pages9
JournalJournal of Physical Chemistry B
Issue number49
StatePublished - Dec 9 2004

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry


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