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O: Fachverband Oberflächenphysik

O 41: Poster Session I (Semiconductor Substrates: Epitaxy and growth; Semiconductor Substrates: Adsorbtion; Semiconductor Substrates: Solid-liquid interfaces; Semiconductor Substrates: Clean surfaces; Oxides and insulators: Epitaxy and growth; Oxides and insulators: Adsorption; Oxides and insulators: Clean surfaces; Organic, polymeric and biomolecular films - also with adsorbates; Organic electronics and photovoltaics, Surface chemical reactions; Heterogeneous catalysis; Phase transitions; Particles and clusters; Surface dynamics; Surface or interface magnetism; Electron and spin dynamics; Spin-Orbit Interaction at Surfaces; Electronic structure; Nanotribology; Solid/liquid interfaces; Graphene; Others)

O 41.103: Poster

Dienstag, 23. März 2010, 18:30–21:00, Poster B1

Structure of water-metal interfaces studied from first principles — •Xiaohang Lin, Sebastian Schnur, and Axel Groß — Institute for Theoretical Chemistry, Ulm University, D-89069 Ulm, Germany

In spite of numerous studies, it is fair to say that the exact atomistic structure of water layers at metal surfaces is not fully clarified yet. We have used density functional theory calculations to address the structure of water layers on different flat and stepped metal substrates which is for example important for an understanding of processes in electrocatalysis and electrodeposition. In order to account for thermal effects, we have performed ab initio molecular dynamics (AIMD) simulations. The simulations indicate that at room temperature water becomes liquid-like on noble metal surfaces such as Au or Ag whereas on more strongly interacting substrates such as Pt and Ru an ice-like hexagonal structure persists, however, the orientation of the single water molecules is disordered [1]. Additional information on the water layers has been obtained by evaluating the vibrational spectra of the water molecules at the metal surface which reflect the water-metal interaction strength.

[1] S. Schnur, A. Groß, New J. Phys., in press.