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 (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 Ag1CO was 1.16 Å, in remarkably good agreement with the experimental results.
Probing structural changes upon carbon monoxide coordination to single metal adatoms / Ryan P.T.P.; Meier M.; Jakub Z.; Balajka J.; Hulva J.; Payne D.J.; Lee T.-L.; Franchini C.; Allegretti F.; Parkinson G.S.; Duncan D.A.. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 152:5(2020), pp. 051102.1-051102.5. [10.1063/1.5137904]
Probing structural changes upon carbon monoxide coordination to single metal adatoms
Franchini C.Supervision
;
2020
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 (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 Ag1CO was 1.16 Å, in remarkably good agreement with the experimental results.| File | Dimensione | Formato | |
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