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Ab Initio Study of Surface Stresses of Charged Au films

Published online by Cambridge University Press:  01 February 2011

Yoshitaka Umeno
Affiliation:
[email protected], Kyoto University, Dept. of Mechanical Engineering and Science, Yoshida-hommachi, Sakyo-ku, Kyoto, Kyoto, 606-8501, Japan, +81-75-753-5256, +81-75-753-5256
Joerg Weissmueller
Affiliation:
[email protected], Forschungszentrum Karlsruhe GmbH, Karlsruhe, Karlsruhe, 76021, Germany
Christian Elsaesser
Affiliation:
[email protected], Fraunhofer-Institut fuer Werkstoffmechanik IWM, Freiburg, Freiburg, 79108, Germany
Bernd Meyer
Affiliation:
[email protected], Ruhr-Universitaet Bochum, Bochum, Bochum, 44780, Germany
Peter Gumbsch
Affiliation:
[email protected], Universitaet Karlsruhe, IZBS, Karlsruhe, Karlsruhe, 76131, Germany
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Abstract

It has been observed in experiments that charging of nanometer-sized porous material can lead to expansion or contraction of this material. This effect can be explained by a change in surface stress as a function of surface electron charge density. Here, we employ ab initio density functional calculations using a mixed-basis pseudopotential approach to study the change in surface stresses, f, as a function of surface charge density, q for Au thin films with (111) and (100) surfaces. The derivative of the surface stress with respect to the charge, ôf/ôq, at equilibrium is related to and can be evaluated from ôμ/ôe of an uncharged slab, where μ is the chemical potential of the slab and e the tangential strain. The responses of the (111) and (100) surfaces to charging are evaluated in this way as −1.86 V and −0.90 V, respectively. The calculated values compare well to experimental observations (−0.9 V).

Type
Research Article
Copyright
Copyright © Materials Research Society 2006

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