<i>Ab Initio</i> Molecular-Dynamics Study of Static Structure and Bonding Properties of Molten AgI

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  • Ab Initio Molecular-Dynamics Study of Static Structure and Bonding Properties of Molten AgI

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The static structure and bonding properties of molten silver iodide are studied by ab initio molecular-dynamics simulations. It is shown that the calculated static structure factor is in good agreement with recent neutron scattering measurements. The pair distribution function for Ag–Ag pairs shows that there is a weak but clear Ag coordination shell around Ag ions with an average interatomic distance, which is close to that for Ag–I pairs. As a result of such a short nearest-neighbor Ag–Ag distance, the density distribution of Ag ions fluctuates on an intermediate length scale of a few angstroms, which gives a hump in the structure factor at a wave vector of about 1 Å−1. From population analysis, it is revealed that there exists an interaction between Ag ions due to the electronic charges that spread over ions.

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