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Density functional theory calculations of adsorption-induced surface stress changes
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Harrison, Michael James, Woodruff, D. P. and Robinson, Jim (2008) Density functional theory calculations of adsorption-induced surface stress changes. Surface Science, Vol.602 (No.1). pp. 226-234. doi:10.1016/j.susc.2007.10.011 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 | ||||
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Subjects: | Q Science > QC Physics | ||||
Divisions: | Faculty of Science, Engineering and Medicine > 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 | ||||
Official Date: | January 2008 | ||||
Dates: |
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Volume: | Vol.602 | ||||
Number: | No.1 | ||||
Page Range: | pp. 226-234 | ||||
DOI: | 10.1016/j.susc.2007.10.011 | ||||
Status: | Peer Reviewed | ||||
Access rights to Published version: | Open Access (Creative Commons) | ||||
Funder: | Engineering and Physical Sciences Research Council (EPSRC), Joint Research Equipment Initiative (JREI) | ||||
Grant number: | JR00WASTEQ (JREI) |
Data sourced from Thomson Reuters' Web of Knowledge
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