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SCF calculations of the interactions of alkali and halide ions with the mercury surface
Authors:G T  th  E Spohr and K Heinzinger
Institution:

a Max-Planck-Institut für Chemie (Otto-Hahn-Institut), D-55020, Mainz, Germany

b Department of Theoretical Chemistry, University of Ulm, D-89069, Ulm, Germany

Abstract:From extensive ab initio calculations on the interactions between mercury clusters and alkali and halide ions we have derived analytical pair-potential functions for the interaction between the ion and an extended mercury (111) surface. A novel correction scheme is proposed in order to reduce the shortcomings of cluster model. A preferred adsorption above the twofold bridge site was found for Li+ and Na+ and above the threefold hollow site for all other ions. The ab initio results have been fitted to analytical functions that can be used in computer simulations.
Keywords:
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