TITLE:
Atomistic Simulations of Formation of Elementary Zr-I Systems
AUTHORS:
Matthew L. Rossi, Christopher D. Taylor
KEYWORDS:
Nuclear Chemistry, Quantum Chemistry, Computational Modelling
JOURNAL NAME:
Open Journal of Physical Chemistry,
Vol.1 No.3,
November
25,
2011
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