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), Heft 3, S. 347 - 355
1995Artikel/Aufsatz in Zeitschrift
ChemieFakultät für Chemie
Damit verbunden: 1 Publikation(en)
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
0000-0001-8148-7575ORCID iD
Sonstiges
der Hochschule zugeordnete*r Autor*in
;
Heinzinger, Karl
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.