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 jún. 2023
First published
27 jún. 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

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements