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Differences in Molecular Adsorption Emanating from the (2 × 1) Reconstruction of Calcite(104)
Jonas Heggemann1, Yashasvi S Ranawat2, Ondřej Krejčí2
1Fachbereich Physik, Universität Osnabrück, 49076 Osnabrück, Germany.
The Journal of Physical Chemistry Letters
|February 16, 2023
Summary
Researchers uncovered the calcite(104) surface structure using atomic force microscopy and theory. They found a stable (2 × 1) reconstruction impacting adsorbed molecules like carbon monoxide.
Area of Science:
- Geochemistry
- Surface Science
- Materials Science
Background:
- Calcite (calcium carbonate) is a stable mineral and biomaterial.
- The calcite(104) surface is crucial for mineral processes but its structure is ambiguous.
- Reported surface reconstructions lack clear explanations.
Purpose of the Study:
- To determine the microscopic geometry of the calcite(104) surface.
- To explain reported surface reconstruction phenomena.
- To investigate the impact of surface structure on adsorbed species.
Main Methods:
- High-resolution atomic force microscopy (AFM) at 5 K.
- Density functional theory (DFT) calculations.
- AFM image simulations.
Main Results:
- A (2 × 1) reconstruction was identified as the most thermodynamically stable.
- This reconstruction is consistent with a pg-symmetric surface.
- The (2 × 1) reconstruction significantly influences adsorbed carbon monoxide.
Conclusions:
- The study clarifies the calcite(104) surface structure.
- A (2 × 1) reconstruction is the stable surface form.
- Surface reconstruction impacts molecular adsorption behavior.
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