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

J.P. Hofmann; S.F. Rohrlack; F. Hess; J.C. Goritzka; P.P.T. Krause; A.P. Seitsonen; W. Moritz; H. Over

doi:10.1016/j.susc.2011.10.010

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

J.P. Hofmann, S.F. Rohrlack, F. Hess, J.C. Goritzka, P.P.T. Krause, A.P. Seitsonen, W. Moritz, H. Over

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Abstract

Chlorine adsorption on Ru(0001) surface has been studied by a combined density functional theory (DFT) and quantitative low energy electron diffraction (LEED) approach. The (v3 × v3)R30°-Cl phase with TCl = 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 (v3 × v3)R30°-Cl was determined by quantitative LEED. The achieved agreement between experimental and simulated LEED data is quantified by a Pendry factor of rP = 0.19 for a fcc adsorption site with a Cl-Ru bond length of 2.52 Å. 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 Å in the (v3 × v3)R30°-Cl, TCl = 1/3 ML phase towards 3.9 Å at saturation coverage of 0.48 ML.

Original language	English
Pages (from-to)	297-304
Number of pages	8
Journal	Surface Science
Volume	606
Issue number	3-4
DOIs	https://doi.org/10.1016/j.susc.2011.10.010
Publication status	Published - 2012
Externally published	Yes

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@article{50da119901704843ab48b8278df772f3,

title = "Adsorption of chlorine on Ru(0001) : a combined density functional theory and quantitative low energy electron diffraction study",

abstract = "Chlorine adsorption on Ru(0001) surface has been studied by a combined density functional theory (DFT) and quantitative low energy electron diffraction (LEED) approach. The (v3 × v3)R30°-Cl phase with TCl = 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 (v3 × v3)R30°-Cl was determined by quantitative LEED. The achieved agreement between experimental and simulated LEED data is quantified by a Pendry factor of rP = 0.19 for a fcc adsorption site with a Cl-Ru bond length of 2.52 {\AA}. 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 {\AA} in the (v3 × v3)R30°-Cl, TCl = 1/3 ML phase towards 3.9 {\AA} at saturation coverage of 0.48 ML.",

author = "J.P. Hofmann and S.F. Rohrlack and F. Hess and J.C. Goritzka and P.P.T. Krause and A.P. Seitsonen and W. Moritz and H. Over",

year = "2012",

doi = "10.1016/j.susc.2011.10.010",

language = "English",

volume = "606",

pages = "297--304",

journal = "Surface Science",

issn = "0039-6028",

publisher = "Elsevier",

number = "3-4",

}

TY - JOUR

T1 - Adsorption of chlorine on Ru(0001) : a combined density functional theory and quantitative low energy electron diffraction study

AU - Hofmann, J.P.

AU - Rohrlack, S.F.

AU - Hess, F.

AU - Goritzka, J.C.

AU - Krause, P.P.T.

AU - Seitsonen, A.P.

AU - Moritz, W.

AU - Over, H.

PY - 2012

Y1 - 2012

N2 - Chlorine adsorption on Ru(0001) surface has been studied by a combined density functional theory (DFT) and quantitative low energy electron diffraction (LEED) approach. The (v3 × v3)R30°-Cl phase with TCl = 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 (v3 × v3)R30°-Cl was determined by quantitative LEED. The achieved agreement between experimental and simulated LEED data is quantified by a Pendry factor of rP = 0.19 for a fcc adsorption site with a Cl-Ru bond length of 2.52 Å. 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 Å in the (v3 × v3)R30°-Cl, TCl = 1/3 ML phase towards 3.9 Å at saturation coverage of 0.48 ML.

AB - Chlorine adsorption on Ru(0001) surface has been studied by a combined density functional theory (DFT) and quantitative low energy electron diffraction (LEED) approach. The (v3 × v3)R30°-Cl phase with TCl = 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 (v3 × v3)R30°-Cl was determined by quantitative LEED. The achieved agreement between experimental and simulated LEED data is quantified by a Pendry factor of rP = 0.19 for a fcc adsorption site with a Cl-Ru bond length of 2.52 Å. 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 Å in the (v3 × v3)R30°-Cl, TCl = 1/3 ML phase towards 3.9 Å at saturation coverage of 0.48 ML.

U2 - 10.1016/j.susc.2011.10.010

DO - 10.1016/j.susc.2011.10.010

M3 - Article

SN - 0039-6028

VL - 606

SP - 297

EP - 304

JO - Surface Science

JF - Surface Science

IS - 3-4

ER -

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

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