TY - JOUR
T1 - X-ray standing waves reveal lack of OH termination at hydroxylated ZnO(0001) surfaces
AU - Niederhausen, Jens
AU - Franco-Cañellas, Antoni
AU - Erker, Simon
AU - Schultz, Thorsten
AU - Broch, Katharina
AU - Hinderhofer, Alexander
AU - Duhm, Steffen
AU - Thakur, Pardeep K.
AU - Duncan, David A.
AU - Gerlach, Alexander
AU - Lee, Tien Lin
AU - Hofmann, Oliver T.
AU - Schreiber, Frank
AU - Koch, Norbert
PY - 2020/2/28
Y1 - 2020/2/28
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85082678836&partnerID=8YFLogxK
U2 - 10.1103/PhysRevMaterials.4.020602
DO - 10.1103/PhysRevMaterials.4.020602
M3 - Article
AN - SCOPUS:85082678836
SN - 2475-9953
VL - 4
JO - Physical Review Materials
JF - Physical Review Materials
IS - 2
M1 - 020602
ER -