Header

UZH-Logo

Maintenance Infos

Adsorption of chlorine on Ru(0001)-A combined density functional theory and quantitative low energy electron diffraction study


Hofmann, Jan Philipp; Rohrlack, Stefan F; Hess, Franziska; Goritzka, Jan C; Krause, Philipp P T; Seitsonen, Ari P; Moritz, Wolfgang; Over, Herbert (2012). Adsorption of chlorine on Ru(0001)-A combined density functional theory and quantitative low energy electron diffraction study. Surface Science, 606(3-4):297-304.

Abstract

Chlorine adsorption on Ru(0001) surface has been studied by a combined density functional theory (DFT) and quantitative low energy electron diffraction (IEED) approach. The (root 3 x root 3)R30 degrees-Cl phase with theta(a) =1/3 ML and chlorine sitting in fcc sites has been identified by DFT calculations as the most stable chlorine adsorbate structure on Ru(0001) with an adsorption energy of -220 kJ/mol. The atomic geometry of (root 3 x root 3)R30 degrees-Cl was determined by quantitative LEED. The achieved agreement between experimental and simulated LEED data is quantified by a Pendry factor of r(p)= 0.19 for a fcc adsorption site with a Cl-Ru bond length of 2.52 angstrom. At chlorine coverages beyond 1/3 ML LEED reveals diffuse diffraction rings, indicating a continuous compression of the hexagonal Cl overlayer with a preferred average Cl-Cl distance of 4.7 A in the (root 3 x root 3)R30 degrees-Cl, theta(a) = 1/3 ML phase towards 3.9 A at saturation coverage of 0.48 ML. (C) 2011 Elsevier B.V. All rights reserved.

Abstract

Chlorine adsorption on Ru(0001) surface has been studied by a combined density functional theory (DFT) and quantitative low energy electron diffraction (IEED) approach. The (root 3 x root 3)R30 degrees-Cl phase with theta(a) =1/3 ML and chlorine sitting in fcc sites has been identified by DFT calculations as the most stable chlorine adsorbate structure on Ru(0001) with an adsorption energy of -220 kJ/mol. The atomic geometry of (root 3 x root 3)R30 degrees-Cl was determined by quantitative LEED. The achieved agreement between experimental and simulated LEED data is quantified by a Pendry factor of r(p)= 0.19 for a fcc adsorption site with a Cl-Ru bond length of 2.52 angstrom. At chlorine coverages beyond 1/3 ML LEED reveals diffuse diffraction rings, indicating a continuous compression of the hexagonal Cl overlayer with a preferred average Cl-Cl distance of 4.7 A in the (root 3 x root 3)R30 degrees-Cl, theta(a) = 1/3 ML phase towards 3.9 A at saturation coverage of 0.48 ML. (C) 2011 Elsevier B.V. All rights reserved.

Statistics

Citations

3 citations in Web of Science®
4 citations in Scopus®
Google Scholar™

Altmetrics

Downloads

1 download since deposited on 21 Jan 2013
0 downloads since 12 months
Detailed statistics

Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Language:English
Date:February 2012
Deposited On:21 Jan 2013 12:58
Last Modified:05 Apr 2016 15:59
Publisher:Elsevier
ISSN:0039-6028
Publisher DOI:https://doi.org/10.1016/j.susc.2011.10.010
Other Identification Number:ISI:000300458600031

Download

Preview Icon on Download
Content: Published Version
Filetype: PDF - Registered users only
Size: 1MB
View at publisher

TrendTerms

TrendTerms displays relevant terms of the abstract of this publication and related documents on a map. The terms and their relations were extracted from ZORA using word statistics. Their timelines are taken from ZORA as well. The bubble size of a term is proportional to the number of documents where the term occurs. Red, orange, yellow and green colors are used for terms that occur in the current document; red indicates high interlinkedness of a term with other terms, orange, yellow and green decreasing interlinkedness. Blue is used for terms that have a relation with the terms in this document, but occur in other documents.
You can navigate and zoom the map. Mouse-hovering a term displays its timeline, clicking it yields the associated documents.

Author Collaborations