Volume 84, Number 1, October 2008
Article Number 13002
Number of page(s) 6
Section Atomic, Molecular and Optical Physics
Published online 22 September 2008
EPL, 84 (2008) 13002
DOI: 10.1209/0295-5075/84/13002

Reversible relaxation at charged metal surfaces: An ab initio study

Y. Umeno1, 2, C. Elsässer3, B. Meyer4, P. Gumbsch1, 3 and J. Weißmüller5, 6

1   Institut für Zuverlässigkeit von Bauteilen und Systemen, Universität Karlsruhe - Karlsruhe, Germany
2   Institute of Industrial Science, The University of Tokyo - Tokyo, Japan
3   Fraunhofer-Institut für Werkstoffmechanik IWM - Freiburg, Germany
4   Interdisziplinäres Zentrum für Molekulare Materialien ICMM, Universität Erlangen-Nürnberg Erlangen, Germany
5   Institut für Nanotechnologie, Forschungszentrum Karlsruhe - Karlsruhe, Germany
6   Technische Physik, Universität des Saarlandes - Saarbrücken, Germany

received 30 June 2008; accepted in final form 22 August 2008; published October 2008
published online 22 September 2008

Results of an ab initio density functional theory study of atomic and electronic relaxation at electrically charged surfaces of Au suggest that the outward relaxation of the top layer at negative excess charge is driven by electrostatic forces on the surface atoms due to the incomplete screening of the external electric field. The relaxation amplitude agrees well with experiments on Au(111) in electrolyte. Electron redistribution between bonding and antibonding states in the plane containing the surface atoms may contribute to the charge response of the surface stress.

31.15.A- - Ab initio calculations.
68.35.Gy - Mechanical properties; surface strains.
82.45.Fk - Electrodes.

© EPLA 2008