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Atomistic Simulations of Formation of Elementary Zr-I Systems

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DOI: 10.4236/ojpc.2011.13014    5,007 Downloads   8,583 Views   Citations

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

Conflicts of Interest

The authors declare no conflicts of interest.

Cite this paper

M. Rossi and C. Taylor, "Atomistic Simulations of Formation of Elementary Zr-I Systems," Open Journal of Physical Chemistry, Vol. 1 No. 3, 2011, pp. 104-108. doi: 10.4236/ojpc.2011.13014.

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