Dresden 2014 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 10: Solid-liquid Interfaces I

O 10.10: Vortrag

Montag, 31. März 2014, 12:45–13:00, WIL A317

First-principles study of the water structure on flat and stepped Pb surfaces — •Xiaohang Lin and Axel Groß — Institute of Theoretical Chemistry, Ulm University, D-89069 Ulm, Germany

The geometric structure and electronic properties of single water layers on flat and stepped Pb surfaces have been addressed by periodic density functional theory (DFT) calculations. Pb is often used as an electrode material in electrochemical applications such as the electrochemical atomic-scale quantum conductance switch [1]. As a first step in the modeling of this switch, we had considered Pb deposition and diffusion processes on stepped Pb surfaces. As the next step, we study the interaction between water and and flat and stepped Pb substrates which is important for an understanding of the switching processes.
Because of the large lattice constant, water layers on Pb surfaces exhibit completely different structures than, e.g., on transition metals such as Au, Ag and Pt [2, 3]. In order to understand the structure formation and the Pb-water interaction, the electronic structure of water layers on Pb surfaces, in particular on stepped surfaces, will be discussed.
[1] F.-Q. Xie et al., Phys. Rev. Lett. 93, 128303 (2004).
[2] X. Lin and A. Groß, Surf. Sci. 606, 886 (2012).
[3] S. Schnur and A. Groß, New J. Phys. 11, 125003 (2009).