Water adsorption on SrTiO3(001): I. Experimental and simulated STM |
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| Authors: | AE Becerra-Toledo MR Castell LD Marks |
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| Institution: | 1. Department of Materials Science and Engineering, Northwestern University, Evanston, IL 60208, USA;2. Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, United Kingdom |
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| Abstract: | Density functional theory-based simulations of scanning tunneling micrographs were used for comparison to published experimental images of reconstructed SrTiO3(001) surfaces. It was found that the addition of dissociatively adsorbed H2O to the presently accepted structural solution of the 2 × 1 reconstruction is more consistent with the experimental data. A proposed model for the c(4 × 4) reconstruction, based on the hydrated 2 × 1 structure, agrees well with experiment and is consistent with a formation process consisting of the simple dehydration of a wet 2 × 1 structure. |
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