Tóth, Gergely; Spohr, Eckhard; Heinzinger, Karl:
SCF calculations of the interactions of alkali and halide ions with the mercury surface
In: Chemical Physics, Vol. 200 (1995), No. 3, pp. 347 - 355
1995article/chapter in journal
ChemistryFaculty of Chemistry
Related: 1 publication(s)
Title:
SCF calculations of the interactions of alkali and halide ions with the mercury surface
Author:
Tóth, Gergely;Spohr, EckhardUDE
GND
143257005
LSF ID
49123
ORCID
0000-0001-8148-7575ORCID iD
Other
connected with university
;Heinzinger, Karl
Year of publication:
1995
WWW URL:
http://www.sciencedirect.com/science/article/pii/0301010495002898
Appears in
Chemical Physics
Title in English (abbreviated):
Chem. Phys.
Place of publication:
Amsterdam
Publisher:
Elsevier
in:
Vol. 200 (1995), No. 3, pp. 347 - 355
ISSN
0301-0104 Show availability online & print
ISSN
1873-4421 Show availability online & print
ZDB ID
1501546-4
Library shelfmark:
70 Z 146

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.