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X-ray standing waves reveal lack of OH termination at hydroxylated ZnO(0001) surfaces

DOI: 10.1103/PhysRevMaterials.4.020602 DOI Help

Authors: Jens Niederhausen (Helmholtz-Zentrum Berlin für Materialien und Energie GmbH) , Antoni Franco-cañellas (Universität Tübingen) , Simon Erker (Graz University of Technology) , Thorsten Schultz (Helmholtz-Zentrum Berlin für Materialien und Energie GmbH) , Katharina Broch (Universität Tübingen) , Alexander Hinderhofer (University of Tübingen) , Steffen Duhm (Soochow University) , Pardeep K. Thakur (Diamond Light Source) , David A. Duncan (Diamond Light Source) , Alexander Gerlach (Universität Tübingen) , Tien-lin Lee (Diamond Light Source) , Oliver T. Hofmann (Graz University of Technology) , Frank Schreiber (Universität Tübingen) , Norbert Koch (Helmholtz-Zentrum Berlin für Materialien und Energie GmbH)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Physical Review Materials , VOL 4

State: Published (Approved)
Published: February 2020
Diamond Proposal Number(s): 11415 , 13740 , 19033

Open Access Open Access

Abstract: The vertical adsorption distances of the planar conjugated organic molecule 3,4,9,10-perylenetetracarboxylic diimide (PTCDI) on hydroxylated ZnO(0001), determined with the x-ray standing wave technique (XSW), are at variance with adsorption geometries simulated with density functional theory for surface-structure models that consider terminating OH, whereas good agreement is found for PTCDI in direct contact with the topmost Zn layer. The consequential assignment of OH to subsurface sites is supported by additional, independent XSW and energy scanned photoelectron diffraction data and calls for a reconsideration of the prevalent surface models with important implications for the understanding of ZnO(0001) surfaces.

Journal Keywords: Adsorption; Reactions at surfaces & chemisorption; Structural properties; Surface reconstruction; Density functional theory; X-ray standing waves

Subject Areas: Physics, Materials

Instruments: I09-Surface and Interface Structural Analysis