Atomistic Simulations of Formation of Elementary Zr-I Systems

Matthew L. Rossi, Christopher D. Taylor

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DOI: 10.4236/ojpc.2011.13014                

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

Keywords

Nuclear Chemistry, Quantum Chemistry, Computational Modelling

Conflicts of Interest

The authors declare no conflicts of interest.

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