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First Principles Predictions Of Van Der Waals Bonded Inorganic Crystal Structures: Test Case, Hgcl2, Valentino R. Cooper, Kelling J. Donald

Chemistry Faculty Publications

We study the crystals structure and stability of four possible polymorphs of HgCl₂ using first principles density functional theory. Mercury (II) halides are a unique class of materials which, depending on the halide species, form in a wide range of crystal structures, ranging from densely packed solids to layered materials and molecular solids. Predicting the groundstate structure of any member of this group from first principles, therefore, requires a general purpose functional that treats van der Waals bonding and covalent/ionic bonding adequately. Here, we demonstrate that the non-local van der Waals density functional paired with the C09 exchange functional …