Water adsorption lifts the (2 × 1) reconstruction of calcite(104)

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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
Date
2023
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en
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Physical Chemistry Chemical Physics
Abstract
The adsorption of water on calcite(104) is investigated in ultra-high vacuum by density functional theory (DFT) and non-contact atomic force microscopy (NC-AFM) in the coverage regime of up to one monolayer (ML). DFT calculations reveal a clear preference for water to adsorb on the bulk-like carbonate group rows of the (2 × 1) reconstructed surface. Additionally, an apparent water attraction due to carbonate group reorientation suggest island formation for water adsorbed on the reconstructed carbonate group rows. Experimentally, water is found to exclusively occupy specific positions within the (2 × 1) unit cell up to 0.5 ML, to form islands at coverage between 0.5 and 1 ML, and to express a (1 × 1) structure at coverage of a full monolayer.
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Funding Information: PR and AK gratefully acknowledge financial support from the German research foundation (DFG) via grants RA2832/1-1, RA2832/1-2, RA2832/2-1, and KU1980/11-1. The University of Osnabrück supported this study via the Innovationspool. YSR and ASF were supported by the World Premier International Research Center Initiative (WPI), MEXT, Japan and by the Academy of Finland (Project No. 314862). Publisher Copyright: © 2023 The Royal Society of Chemistry.
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Citation
Heggemann, J, Aeschlimann, S, Dickbreder, T, Ranawat, Y S, Bechstein, R, Kühnle, A, Foster, A S & Rahe, P 2023, ' Water adsorption lifts the (2 × 1) reconstruction of calcite(104) ', Physical Chemistry Chemical Physics . https://doi.org/10.1039/d3cp01408h