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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. 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

Official Date:

January 2008

Dates:

Date	Event
January 2008	Published

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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