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. 2017 Mar 31;18:3. doi: 10.1186/s12932-017-0040-5

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© The Author(s) 2017

Open AccessThis article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/) applies to the data made available in this article, unless otherwise stated.

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Fig. 2 — a Termination planes used to generate the Surface I slab. b Structural model for the solvated goethite (100) surface obtained from CTR experiments of Ghose et al. [22], which corresponds to surface I slab. Labels: OI—surface hydroxyl, OII surface water, Oi and Oii—bulk O²⁻ bonded to surface Fe. c The surface I slab obtained from the cleaving at the Termination I planes. The magenta colored hydrogen atom was added to neutralize the surface cleavage. c The oxygen atoms in the surface I slab are color coded to show the coordination. Purple—hydroxide with three Fe neighbors, Green—O²⁻ with three Fe neighbors, blue—hydroxide with two Fe neighbors