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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.

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Scopus Subject Areas:Physical Sciences > Condensed Matter Physics
Physical Sciences > Surfaces and Interfaces
Physical Sciences > Surfaces, Coatings and Films
Physical Sciences > Materials Chemistry
Language:English
Date:February 2012
Deposited On:21 Jan 2013 12:58
Last Modified:23 Jan 2022 22:30
Publisher:Elsevier
ISSN:0039-6028
OA Status:Closed
Publisher DOI:https://doi.org/10.1016/j.susc.2011.10.010
Other Identification Number:ISI:000300458600031