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O: Fachverband Oberflächenphysik
O 119: Oxides III: Single-Atom Catalysis, Iron Oxides
O 119.7: Vortrag
Freitag, 20. März 2020, 12:15–12:30, REC C 213
Atomistic modelling of the structural and dynamical behaviour of interfaces between biomolecules and magnetite — Mine Konuk1, Kai Sellschopp2, Gregor Vonbun-Feldbauer2, and •Robert Horst Meißner1,3 — 1Institute of Polymer and Composites, Hamburg University of Technology — 2Institute of Advanced Ceramics, Hamburg University of Technology — 3MagIC Magnesium Innovation Centre, Institute of Materials Research, Helmholtz Zentrum Geesthacht
Based on a newly developed force field for magnetite surfaces that mimics the charge migration of a Bader charge analysis, results of atomic-level calculations on the stability of (001) and (111) magnetite surfaces are presented. The recently proposed subsurface cation vacancy (SCV) termination on Fe3O4(001) or the distorted bulk truncation (DBT) are now stable configurations in MD simulations using typical experimental conditions. Within this formalism, the electrostatic interactions between magnetite surfaces and organic molecules with a bidental or quasi-bidental binding motif are also optimized. The results for formic acid adsorption on the (111) or (001) magnetite surface are well in line with the latest experimental findings and ab initio calculations. The stability of molecular and dissociated water clusters on SCV and DBT surfaces is additionally investigated and it is further shown that on a DBT surface model a layer of ordered water rows, forming a network of hydrogen bonds, is thermodynamically more stable at room temperature than the same amount of water adsorbed on a SCV termination.