Fig. 5From: Weakly bound water structure, bond valence saturation and water dynamics at the goethite (100) surface/aqueous interface: ab initio dynamical simulations Left Laterally averaged oxygen atom and iron atom densities from PBE96 and PBE96 + Grimme2 AIMD simulations. Right Snapshot of PBE96 AIMD simulation aligned with densitiesBack to article page