Dresden 2014 – scientific programme

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TT: Fachverband Tiefe Temperaturen

TT 15: Focus Session: Frontiers of Electronic Structure Theory - Non-Equilibrium Phenomena at the Nano-Scale (organized by O)

TT 15.8: Talk

Monday, March 31, 2014, 13:00–13:15, TRE Ma

Ab-initio Simulation of Molecular Networks on the Surface of Water — •Ralph Koitz, Marcella Iannuzzi, Ari P Seitsonen, and Jürg Hutter — University of Zurich, Zurich, Switzerland

Molecules adsorbed on surfaces play an important role in catalysis, surface science, and nanotechnology. Traditionally, research has focused on various adsorbates atop metals and metal oxides using computational and surface-science techniques. More recently, however, it was demonstrated that ordered monolayer networks can also be formed on the surface of liquid water by using metal ions to bind together multidentate precursor molecules. As these assemblies are difficult to characterize, computational methods can provide valuable insight into their formation and structure.

In this contribution we present large-scale DFT-based molecular dynamics simulations of the formation of a network of tris-terpyridine-derived molecules (TTPB) on a water slab. In particular, we focus on the structure of the molecule on the surface, the mechanism of Zn²⁺ ion insertion from the solution and the subsequent linking of molecules into aggregates. We employ the metadynamics method to quantify the free energy surface of the involved processes. Our results provide detailed insight into on-surface and subsurface diffusion in this system and chemical reactions of TTPB on the surface of water.