Issue
EPL
Volume 78, Number 1, April 2007
Article Number 13001
Number of page(s) 5
Section Atomic, Molecular and Optical Physics
DOI http://dx.doi.org/10.1209/0295-5075/78/13001
Published online 15 March 2007
EPL, 78 (2007) 13001
DOI: 10.1209/0295-5075/78/13001

Ab initio study of surface stress response to charging

Y. Umeno1, 2, C. Elsässer3, B. Meyer4, P. Gumbsch1, 3, M. Nothacker5, J. Weissmüller5, 6 and F. Evers5, 7

1  Institut für Zuverlässigkeit von Bauteilen und Systemen, University of Karlsruhe - Karlsruhe, Germany
2  Institute of Industrial Science, The University of Tokyo - Tokyo, Japan
3  Fraunhofer-Institut für Werkstoffmechanik IWM - Freiburg, Germany
4  Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum - Bochum, Germany
5  Institut für Nanotechnologie, Forschungszentrum Karlsruhe - Karlsruhe, Germany
6  Technische Physik, Universität des Saarlandes - Saarbrücken, Germany
7  Institut für Theorie der Kondensierten Materie, Universität Karlsruhe - Karlsruhe, Germany


received 28 October 2006; accepted in final form 13 February 2007; published April 2007
published online 15 March 2007

Abstract
We explore an efficient way to numerically evaluate the response of the surface stress of a metal to changes in its superficial charge density by analysis of the strain-dependence of the work function of the uncharged surface. As an application we consider Au(111), (110) and (100) sur- faces, employing density functional theory (DFT) calculations. The sign of the calculated response parameter can be rationalized with the dependence of the surface dipole and the Fermi energy on strain. The numerical value falls within the range indicated by experiment. The magnitude can explain the experimentally observed volume changes of nanoporous materials upon charging.

PACS
31.15.Ar - Ab initio calculations.
73.30.+y - Surface double layers, Schottky barriers, and work functions.
68.35.Gy - Mechanical properties; surface strains.

© Europhysics Letters Association 2007