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Ab initio study of surface stress response to charging

: Umeno, Y.; Elsasser, C.; Meyer, B.; Gumbsch, P.; Nothacker, M.; Weissmüller, J.; Evers, F.

Postprint urn:nbn:de:0011-n-615874 (220 KByte PDF)
MD5 Fingerprint: 9941f30370794eca0a9c0cc7062262da
Created on: 9.4.2009

epl. A letters journal exploring the frontiers of physics 78 (2007), No.1, Art. 13001, 5 pp.
ISSN: 0302-072X
ISSN: 0295-5075
ISSN: 1286-4854
Journal Article, Electronic Publication
Fraunhofer IWM ()
charging; DFT-calculation

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) surfaces, 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.