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M. Meier, Z. Jakub, J. Balajka, J. Hulva, R. Bliem, P. Thakur, T. Lee, C. Franchini, M. Schmid, U. Diebold, F. Allegretti, D. Duncan, G. Parkinson:
"Probing the geometry of copper and silver adatoms on magnetite: quantitative experiment versus theory";
Nanoscale, 10 (2018), 2226 - 2230.

Accurately modelling the structure of a catalyst is a fundamental pre-
requisite for correctly predicting reaction pathways, but a lack of
clear experimental benchmarks makes it di
ffi
cult 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 Ag
1
and Cu
1
adatoms on Fe
3
O
4
(001).
Both adatoms occupy bulk-continuation cation sites, but with a
markedly di
ff
erent height above the surface (0.43 ± 0.03 Å (Cu
1
)
and 0.96 ± 0.03 Å (Ag
1
)). HSE-based calculations accurately predict
the experimental geometry, but the more common PBE + U and
PBEsol + U approaches perform poorly.