Molecular dynamics study of an iodide and a lithium ion at the water-liquid mercury interface

The ion-mercury potentials derived from ab initio calculations of an ion and a mercury cluster consisting of nine or ten atoms are applied in molecular dynamics simulations. The flexible BJH water model and a mercury-mercury potential derived from pseudopotential theory are employed. The other potentials are based on ab initio calculations. The structural properties at the interface are described by the ion, oxygen, hydrogen and mercury density profiles and the ion-oxygen, ion-hydrogen and ion-mercury radial distribution functions. The mercury-mercury potential allows analysis of the ion-induced rearrangements of the mercury atoms at the surface. The spectral densities of the hindered translational motions of the ions parallel and perpendicular to the surface are reported. The results are compared with those at a Pt(100) surface.