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Density functional theory calculations of adsorption-induced surface stress changes

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Harrison, Michael James, 1977-, Woodruff, D. P. and Robinson, Jim, Dr.. (2008) Density functional theory calculations of adsorption-induced surface stress changes. Surface Science, Vol.602 (No.1). pp. 226-234. ISSN 0039-6028

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Official URL: http://dx.doi.org/10.1016/j.susc.2007.10.011

Abstract

Density functional theory calculations of adsorbate-induced surface stress changes have been performed for a number of adsorbate and overlayer systems for which experimental data exists, namely: oxygen and sulphur adsorption on Ni(1 0 0); oxygen adsorption on W(1 1 0); pseudomorphic growth of Ni on Cu(1 0 0) and of Fe on W(1 1 0); oxygen adsorption on a 5 ML pseudomorphic film of Ni(1 0 0) grown on Cu(1 0 0). The theoretical calculations reproduce all the qualitative features of the experimental data, but there are some significant quantitative differences, most notably for the two atomic adsorbates on the bulk Ni(1 0 0) surface, for which the theoretical stress changes are substantially smaller than the experimental ones, a situation not obviously attributable to experimental error. For the W(1 1 0)/Fe system there is also a marked difference between experiment and theory in the coverage at which key surface stress changes occur.

Item Type:	Journal Article
Subjects:	Q Science > QC Physics
Divisions:	Faculty of Science > Physics
Library of Congress Subject Headings (LCSH):	Chemisorption -- Research, Density functionals, Surfaces (Physics) -- Research, Quantitative research, Qualitative research
Journal or Publication Title:	Surface Science
Publisher:	Elsevier BV
ISSN:	0039-6028
Date:	January 2008
Volume:	Vol.602
Number:	No.1
Page Range:	pp. 226-234
Identification Number:	10.1016/j.susc.2007.10.011
Status:	Peer Reviewed
Access rights to Published version:	Open Access
Funder:	Engineering and Physical Sciences Research Council (EPSRC), Joint Research Equipment Initiative (JREI)
Grant number:	JR00WASTEQ (JREI)
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URI:	http://wrap.warwick.ac.uk/id/eprint/3055