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- W2002017781 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" @default.
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- W2002017781 date "2011-01-01" @default.
- W2002017781 modified "2023-10-12" @default.
- W2002017781 title "Atomistic Simulations of Formation of Elementary Zr-I Systems" @default.
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- W2002017781 doi "https://doi.org/10.4236/ojpc.2011.13014" @default.
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