Issue 32, 2024

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

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.

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

Associated articles

Supplementary files

Article information

Article type
Paper
Submitted
28 mar 2023
Accepted
26 iyn 2023
First published
27 iyn 2023

Phys. Chem. Chem. Phys., 2024,26, 21365-21369

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

J. Heggemann, S. Aeschlimann, T. Dickbreder, Y. S. Ranawat, R. Bechstein, A. Kühnle, A. S. Foster and P. Rahe, Phys. Chem. Chem. Phys., 2024, 26, 21365 DOI: 10.1039/D3CP01408H

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