Journalartikel

Jahr der Veröffentlichung: 2012

Seiten: 297-304

Zeitschrift: Surface Science

Bandnummer: 606

Heftnummer: 3-4

DOI Link: https://doi.org/10.1016/j.susc.2011.10.010

Verlag: Elsevier

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 (√3 × √3)R30°-Cl phase with ΘCl = 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 (√3 × √3)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 (√3 × √3)R30°-Cl, ΘCl = 1/3 ML phase towards 3.9 Å at saturation coverage of 0.48 ML.

Harvard-Zitierstil: Hofmann, J., Rohrlack, S., Hess, F., Goritzka, J., Krause, P., Seitson, A., et al. (2012) Adsorption of chlorine on Ru(0001) - A combined density functional theory and quantitative low energy electron diffraction study, Surface Science, 606(3-4), pp. 297-304. https://doi.org/10.1016/j.susc.2011.10.010

APA-Zitierstil: Hofmann, J., Rohrlack, S., Hess, F., Goritzka, J., Krause, P., Seitson, A., Moritz, W., & Over, H. (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. https://doi.org/10.1016/j.susc.2011.10.010