Dresden 2009 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 21: Methods: Electronic structure theory I

O 21.5: Vortrag

Dienstag, 24. März 2009, 11:30–11:45, SCH A316

Adsorption of Super-heavy Elements on a Au(111) — •Josef Anton and Timo Jacob — Institut für Elektrochemie, Uni Ulm, 89081 Ulm

Understanding the physical properties and the catalytic behavior of super-heavy elements is certainly an interesting but also challenging topic [1]. The major problems are connected with the rather short life time of these elements (≤ 1 s), resulting in very limited experiment times (before the nucleus decays) on only one atom at a time. While most standard techniques of ’traditional’ chemistry are not applicable, gas-phase thermo-chromatography is one of the few remaining [1]. In this method the adsorption site of the super-heavy element is measured on a gold-covered detector whose endings are kept at different temperatures.

In order to achieve an accurate theoretical description of the super-heavy elements and their adsorption on the detector surface, the electrons of the systems have to be treated fully-relativistically. We used our four-component DFT code [2,3] to determine the adsorption energies of the elements 112 and 114 and their homologues, mercury and lead respectively, on Au(111) at various surface sites. Besides discussing these results, more general trends as well as a comparison to available experimental data will be given.

[1] The Chemistry of Superheavy Elements, Ed. M. Schädel, Kluwer Academic Publishers, Dordrech (2003).

[2] J. Anton, B. Fricke, E. Engel, Phys. Rev. A, 69, 012505 (2004).

[3] V. Pershina, J. Anton, T. Jacob, Phys. Rev. A, 78, 032518 (2008).

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