Regensburg 2013 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 89: Surface Dynamics II
O 89.7: Vortrag
Freitag, 15. März 2013, 12:00–12:15, H33
Electron Traps at the Ice Surface — •Michel Bockstedte and Anja Michl — Theoretische Festkörperphysik, FAU Erlangen-Nürnberg, Staudstr. 7B2, D-91058 Erlangen
Water, water clusters and ice possess the fascinating ability to solvate electrons. On the surfaces of water clusters1 and thin crystalline ice layers deposited on a metal substrate2 long-living solvated electron states were observed that evolve from pre-existing surface traps. The identification of initial electron traps provides important insight into the electronic structure of the water surface, ice layers on metals and the dissociative interaction of electrons with adsorbates. Theoretical models2 based on the bilayer terminated Ih-(0001) surface related such traps to orientational defects or vacancies with dangling OH-groups.3 So far, a conclusive microscopic model of the electron traps at the surface of water structures on metals is missing. Here we address such electron traps including also water ad-structures observed by STM4 theoretically using hybrid density functional theory and many-body perturbation theory in the G0W0 approximation. We identify a hierachy of traps with increasing vertical electron affinity, ranging from water admolecules and hexagon adrows via clusters of orientational defects to vacancy-related traps.
[1] Siefermann and Abel, Angew. Chem. Int. Ed. 50, 5264 (2011).
[2] Bovensiepen et al., J. Chem. Phys. C 113, 979 (2009).
[3] Hermann et al., J. Phys. Condens. Matter 20, 225003 (2008).
[4] Mehlhorn and Morgenstern, Phys. Rev. Lett. 99, 246101 (2007).