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Fig. 1 | Geochemical Transactions

Fig. 1

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

Fig. 1

The crystal structure of bulk goethite (space group No. 62, Pnma) is shown in polyhedral, ball and stick, and combined forms. Note the a-axis is aligned vertically, the b-axis is aligned out of the page, and the c-axis is aligned horizontally. The bond distances (Ã…) in the combined form are results from this study for DFT PBE96 calculations. The black arrows represent the spin direction of the Fe atoms obtained from DFT PBE96 calculations

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Geochemical Transactions

ISSN: 1467-4866

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