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Probing the geometry of copper and silver adatoms on magnetite: quantitative experiment versus theory

DOI: 10.1039/C7NR07319D DOI Help

Authors: Matthias Meier (University of Vienna; Institute of Applied Physics, TU Wien) , Zdeněk Jakub (Institute of Applied Physics, TU Wien) , Jan Balajka (Institute of Applied Physics, TU Wien) , Jan Hulva (Institute of Applied Physics, TU Wien) , Roland Bliem (Institute of Applied Physics, TU Wien) , Pardeep K. Thakur (Diamond Light Source) , Tien-lin Lee (Diamond Light Source) , Cesare Franchini (University of Vienna) , Michael Schmid (Institute of Applied Physics, TU Wien) , Ulrike Diebold (Institute of Applied Physics, TU Wien) , Francesco Allegretti (Technical University of Munich) , David Duncan (Diamond Light Source) , Gareth S. Parkinson (Institute of Applied Physics, TU Wien)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Nanoscale , VOL 328

State: Published (Approved)
Published: January 2018
Diamond Proposal Number(s): 13817

Open Access Open Access

Abstract: Accurately modelling the structure of a catalyst is a fundamental prerequisite for correctly predicting reaction pathways, but a lack of clear experimental benchmarks makes it difficult to determine the optimal theoretical approach. Here, we utilize the normal incidence X-ray standing wave (NIXSW) technique to precisely determine the three dimensional geometry of Ag1 and Cu1 adatoms on Fe3O4(001). Both adatoms occupy bulk-continuation cation sites, but with a markedly different height above the surface (0.43 ± 0.03 Å (Cu1) and 0.96 ± 0.03 Å (Ag1)). HSE-based calculations accurately predict the experimental geometry, but the more common PBE + U and PBEsol + U approaches perform poorly.

Subject Areas: Chemistry, Materials


Instruments: I09-Surface and Interface Structural Analysis

Documents:
C7NR07319D.pdf