Weakly bound water structure, bond valence saturation and water dynamics at the goethite (100) surface/aqueous interface: ab initio dynamical simulations

Table 1 Total and relative energies from DFT PBE96 simulations for the vacuum surface models and solvated surfaces models of the (100) surface of goethite

Surface model	Molecular formula of supercell	Average total energy (a.u.)	Relative energy (kJ/mol)
Vacuum surface models
3 × 2 surface I	Fe₂₄O₆₀H₄₈	−1660.543130	0
3 × 2 surface II	Fe₂₄O₆₀H₄₈	−1660.379184	430.6
3 × 2 surface ID	Fe₂₄O₆₀H₄₈	−1660.328303	564.3
Solvated surface models
3 × 2 surface I + 53H₂O	Fe₂₄O₁₁₃H₁₅₄	−2570.717514	0
3 × 2 surface II + 53H₂O	Fe₂₄O₁₁₃H₁₅₄	−2570.566486	397.7
3 × 2 surface ID + 53H₂O	Fe₂₄O₁₁₃H₁₅₄	−2570.498789	574.5

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