Figure 4
From: Periodic density functional theory calculations of bulk and the (010) surface of goethite
Calculated structures of the hydrated (010) α-FeOOH surface, using (A) 1 × 1 and (B) 3 × 3 slabs, which showed that significant relaxation of the Fe-O bonds occurred at the surface compared to the bulk (Fig. 3a). System size effects were minimal for this model system. (C) Shows the 1 × 1 slab structure with SP-GGA+U included, and the bond lengths change by a few hundredths of an Angstrom compared to Fig. 4a.