Figure 1
From: Periodic density functional theory calculations of bulk and the (010) surface of goethite
Possible terminations of the (010) α-FeOOH surface in the Pbnm space group (or (100) surface in the Pnma space group) are the O1-termination defined between non-protonated O atoms and the O2-termination defined between the protonated O atoms. Rakovan et al. [5] have determined that the O2-termination is the stable termination, so this was the termination selected for this study.