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Fig. 7 | Geochemical Transactions

Fig. 7

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

Fig. 7

Isosurfaces of the difference in density of the full Fe24O48H24 + 65 H2O PBE96 AIMD system minus the Fe24O48H24 slab and the water layers (including the OII water) is shown. The surplus charge distribution is shown in the transparent blue: 0.005 a.u. isosurface, and the deficit charge distribution is shown in the transparent green: −0.005 a.u. isosurface. Configuration taken from the end of a 10 ps AIMD simulation

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Geochemical Transactions

ISSN: 1467-4866

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