Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Adsorption and migration of single metal atoms on the calcite (10.4) surface
COMP, Department of Applied Physics, Aalto University.
COMP, Department of Applied Physics, Aalto University.
COMP, Department of Applied Physics, Aalto University.
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
Show others and affiliations
Number of Authors: 5
2017 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 29, no 13, 135001Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2017. Vol. 29, no 13, 135001
National Category
Other Physics Topics
Research subject
Applied Physics
Identifiers
URN: urn:nbn:se:ltu:diva-62127DOI: 10.1088/1361-648X/aa5bd9Scopus ID: 2-s2.0-85015159437OAI: oai:DiVA.org:ltu-62127DiVA: diva2:1076316
Note

Validerad; 2017; Nivå 2; 2017-02-22 (andbra)

Available from: 2017-02-22 Created: 2017-02-22 Last updated: 2017-04-27Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Öberg, Sven
By organisation
Material Science
In the same journal
Journal of Physics: Condensed Matter
Other Physics Topics

Search outside of DiVA

GoogleGoogle Scholar

Altmetric score

Total: 115 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf