Berlin 2005 – wissenschaftliches Programm
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O: Oberflächenphysik
O 40: Adsorption an Oberfl
ächen IV
O 40.6: Vortrag
Dienstag, 8. März 2005, 12:00–12:15, TU EB202
Adsorption of superheavy elements on metal surfaces using relativistic density functional theory — •Cristina Sarpe-Tudoran1, Josef Anton1, Valeria Pershina2, and Burkhard Fricke1 — 1Institut für Physik, Universität Kassel, D-34109 Kassel, Germany — 2Gesellschaft für Schwerionenforschung, D-64291 Darmstadt, Germany
The production of isotopes with half-lives of up to 30 min. for element 112 justifies chemical experiments. Using the gas-phase-chromatography technique the adsorption energy of element 112 on an Au surface is aimed to be measured. The theoretical prediction is very complicated. We present here an ab initio embedded-cluster relativistic density functional calculation of this quantity for the element 112 and for its homologue Hg on an Au(100) surface.
Different clusters were designed, corresponding to a top-, hollow-, and bridge-position of the adsorbate relative to the metal lattice in order to check at which position the ad-atom is adsorbed. We present the potential energy curves and the corresponding values of the binding energies and bond lengths. The geometry of the cluster was kept unchanged during the self-consistent calculations.
Our analysis shows that the adsorption energy of element 112 on a gold surface is about 0.12 eV smaller than the corresponding value for the adsorption of Hg on the same surface. This result offers a benchmark to the experimentalist for this value, which is helpful in designing the chemical experiment with element 112.