SCF calculations of the interactions of alkali and halide ions with the mercury surface
In: Chemical Physics, Jg. 200 (1995), Heft 3, S. 347 - 355
Titel:
SCF calculations of the interactions of alkali and halide ions with the mercury surface
Autor*in:
Tóth, Gergely;Spohr, EckhardUDE
- GND
- 143257005
- LSF ID
- 49123
- ORCID
- 0000-0001-8148-7575
- Sonstiges
- der Hochschule zugeordnete*r Autor*in
Erscheinungsjahr:
1995
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.