Adsorption and migration of single metal atoms on the calcite (10.4) surface

H. Pinto, V. Haapasilta, M. Lokhandwala, S. Öberg, Adam S. Foster

Research output: Contribution to journalArticleScientificpeer-review

4 Citations (Scopus)


Transition metal atoms are one of the key ingredients in the formation of functional 2D metal organic coordination networks. Additionally, the co-deposition of metal atoms can play an important role in anchoring the molecular structures to the surface at room temperature. To gain control of such processes requires the understanding of adsorption and diffusion properties of the different transition metals on the target surface. Here, we used density functional theory to investigate the adsorption of 3d (Ti, Cr, Fe, Ni, Cu), 4d (Zr, Nb, Mo, Pd, Ag) and 5d (Hf, W, Ir, Pt, Au) transition metal adatoms on the insulating calcite (10.4) surface. We identified the most stable adsorption sites and calculated binding energies and corresponding ground state structures. We find that the preferential adsorption sites are the Ca-Ca bridge sites. Apart from the Cr, Mo, Cu, Ag and Au all the studied metals bind strongly to the calcite surface. The calculated migration barriers for the representative Ag and Fe atoms indicates that the metal adatoms are mobile on the calcite surface at room temperature. Bader analysis suggests that there is no significant charge transfer between the metal adatoms and the calcite surface.

Original languageEnglish
Article number135001
Pages (from-to)1-5
JournalJournal of physics: Condensed matter
Issue number13
Publication statusPublished - 15 Feb 2017
MoE publication typeA1 Journal article-refereed


  • insulating surface
  • metal adatoms
  • surface science

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