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Adsorption of superheavy elements on metal surfaces
C Sarpe-Tudoran1, B Fricke, J Anton
1Universität Kassel, D-34109 Kassel, Germany.
The Journal of Chemical Physics
|May 12, 2007
Summary
Superheavy element 112 adsorption on gold surfaces was studied using density functional theory. Calculations predict element 112 binds at a bridge site with 0.67 eV energy, similar to mercury.
Area of Science:
- Computational chemistry
- Surface science
- Quantum mechanics
Background:
- Superheavy elements (SHEs) exhibit relativistic effects impacting their chemical properties.
- Understanding SHE adsorption on surfaces is crucial for their chemical characterization and potential applications.
- Gold surfaces are catalytically relevant and serve as model systems for adsorption studies.
Purpose of the Study:
- To determine the adsorption energy and preferred site of the superheavy element 112 on a gold (Au) surface.
- To compare the adsorption behavior of element 112 with its lighter homologue, mercury (Hg).
- To utilize advanced computational methods for accurate prediction of SHE interactions.
Main Methods:
- Fully relativistic four-component density functional theory (DFT) calculations.
- General gradient approximation (GGA) for exchange-correlation functional.
- Extended and embedded cluster models to simulate the Au surface.
- Investigation of top, bridge, and hollow adsorption sites.
Main Results:
- Calculated adsorption energy for element 112 on the Au surface.
- Identified the most stable adsorption site as the bridge position.
- Obtained a binding energy of 0.67 eV for element 112 at the bridge site.
- Analogous calculations for mercury (Hg) provided a benchmark for comparison.
Conclusions:
- Element 112 is predicted to adsorb at a bridge site on the Au surface.
- The binding energy of 0.67 eV suggests a stable adsorption interaction.
- The adsorption behavior of element 112 is comparable to its homologue mercury, consistent with relativistic effects.
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