Tóth, Gergely; Spohr, Eckhard; Heinzinger, Karl:

SCF calculations of the interactions of alkali and halide ions with the mercury surface

In: Chemical physics, Jg. 200 (1995) ; Nr. 3, S. 347–355
ISSN: 0301-0104
Zeitschriftenaufsatz / Fach: Chemie
Fakultät für Chemie
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.