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Instruments / Technical Area	Publication Details	Published	Actions
I09-Surface and Interface Structural Analysis	Probing structural changes upon carbon monoxide coordination to single metal adatoms P. T. P. Ryan , M. Meier , Z. Jakub , J. Balajka , J. Hulva , D. J. Payne , T.-L. Lee , C. Franchini , F. Allegretti , G. S. Parkinson , D. A. Duncan The Journal Of Chemical Physics 152 DOI: 10.1063/1.5137904 Diamond Proposal Number(s): [13817] Open Access Show Abstract ▼ Abstract: In this work, the adsorption height of Ag adatoms on the Fe3O4(001) surface after exposure to CO was determined using normal incidence x-ray standing waves. The Ag adatoms bound to CO ( Ag CO 1 Ag1CO ) are found to be pulled out of the surface to an adsorption height of 1.15 Å ± 0.08 Å, compared to the previously measured height of 0.96 Å ± 0.03 Å for bare Ag adatoms and clusters. Utilizing DFT+vdW+U calculations with the substrate unit cell dimension fixed to the experimental value, the predicted adsorption height for Ag CO 1 Ag1CO was 1.16 Å, in remarkably good agreement with the experimental results.	Feb 2020
I09-Surface and Interface Structural Analysis	Probing the geometry of copper and silver adatoms on magnetite: quantitative experiment versus theory Matthias Meier , Zdeněk Jakub , Jan Balajka , Jan Hulva , Roland Bliem , Pardeep K. Thakur , Tien-Lin Lee , Cesare Franchini , Michael Schmid , Ulrike Diebold , Francesco Allegretti , David Duncan , Gareth S. Parkinson Nanoscale 328 DOI: 10.1039/C7NR07319D Diamond Proposal Number(s): [13817] Open Access Show Abstract ▼ 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.	Jan 2018

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