Differences in Molecular Adsorption Emanating from the (2 × 1) Reconstruction of Calcite(104)

Jonas Heggemann, Yashasvi S. Ranawat, Ondřej Krejčí, Adam S. Foster*, Philipp Rahe*

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

3 Citations (Scopus)
22 Downloads (Pure)


Calcite, in the natural environment the most stable polymorph of calcium carbonate (CaCO3), not only is an abundant mineral in the Earth’s crust but also forms a central constituent in the biominerals of living organisms. Intensive studies of calcite(104), the surface supporting virtually all processes, have been performed, and the interaction with a plethora of adsorbed species has been studied. Surprisingly, there is still serious ambiguity regarding the properties of the calcite(104) surface: effects such as a row-pairing or a (2 × 1) reconstruction have been reported, yet so far without physicochemical explanation. Here, we unravel the microscopic geometry of calcite(104) using high-resolution atomic force microscopy (AFM) data acquired at 5 K combined with density functional theory (DFT) and AFM image calculations. A (2 × 1) reconstruction of a pg-symmetric surface is found to be the thermodynamically most stable form. Most importantly, a decisive impact of the (2 × 1) reconstruction on adsorbed species is revealed for carbon monoxide.

Original languageEnglish
Pages (from-to)1983-1989
Number of pages7
JournalJournal of Physical Chemistry Letters
Issue number7
Publication statusPublished - 23 Feb 2023
MoE publication typeA1 Journal article-refereed


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