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| - Molecular Dynamics Simulations of the Chemical Modification of Polystyrene throughCxFy+ Beam Deposition
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| - The chemical modification of polystyrene through the deposition of a beam of polyatomic fluorocarbon ions(C3F5+ and CF3+) at experimental fluences is studied using classical molecular dynamics simulations withmany-body empirical potentials. To facilitate these simulations, a new C−H−F potential is developed on thebasis 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 ofthe ion beam is 50 eV/ion, and it is deposited normal to the surface. The simulations illustrate the importantdifferences in the chemical interactions of these polyatomic ions with the polystyrene. The CF3+ ions arepredicted to be more effective at fluorinating the polystyrene than C3F5+ ions, and the dissociation of theC3F5+ ions produce long-lived precursors to fluorocarbon thin film nucleation.
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