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MM: Fachverband Metall- und Materialphysik

MM 12: Postersitzung I

MM 12.14: Poster

Montag, 14. März 2011, 17:30–19:00, P5

Preliminary theoretical results on the solubility of ZnO — •Svea Sauer, Susan Köppen, Lucio Colombi Ciacchi, Christof Köhler, and Thomas Frauenheim — Bremen Center for Computational Materials Science, University of Bremen, Am Fallturm 1, 28359 Bremen, Germany

The toxicity of zinc oxide nanoparticles towards macrophage and epithelial cells is directly linked to their solubility in the surrounding solute. In this context a higher solubility was found for nanoparticles dissolved in cell culture media compared to nanoparticles in pure water [1]. Therefore it is crucial to understand the interactions at the solid-water interface that lead to the particle dissolution. Our work puts a focus on the adsorption of different ions on the (10-10) zinc oxide surface in an aqueous environment. The employed ions range from simple anions to more complex molecules like dihydrogen phosphate. Ab-initio Molecular Dynamics simulations using a (4x2) slab model with a pre-adsorbed water layer are carried out in order to investigate the adsorption geometries. To simulate the dissolution of single Zn-atoms from the surface in the presence of different adsorbates a Metadynamics approach as implemented in CPMD is chosen. As the starting point we chose the dissolution of a single Zn-atom from the surface in the absence of adsorbed ions. Preliminary results are shown.

[1]T. Xia et al. ACS Nano 2(10), 2121 (2008)