Atomistic Simulations of Formation of Elementary Zr-I Systems

  • Rossi M
  • Taylor C
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Abstract

We report results of simulations on the formation of simple zirconium iodide molecules. Previous work by Wimmer et al. [1] explored the relationship between iodine and a zirconium surface. We investigate the reaction schemes through atomistic simulations to better understand the nature of Zr-I interactions through isolated molecules. The computed energy values of varying Zr-I systems suggests a strong binding mechanism between zirconium and iodine, and offer predictions of likely reaction products. The computed results predict condensation of volatile ZrI4 with ZrI2 to form Zr2I6

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Rossi, M. L., & Taylor, C. D. (2011). Atomistic Simulations of Formation of Elementary Zr-I Systems. Open Journal of Physical Chemistry, 01(03), 104–108. https://doi.org/10.4236/ojpc.2011.13014

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