Parametrization of the Fe–Owater cross-interaction for a more accurate Fe3O4/water interface model and its application to a spherical Fe3O4 nanoparticle of realistic size

The accurate description of iron oxides/water interfaces requires reliable force field parameters that can be developed through comparison with sophisticated quantum mechanical calculations. Here, a set CLASS2 is optimized to describe the Fe–Owater cross-interaction hybrid density functional theory (HSE06) calculations potential energy function for single water molecule adsorbed on Fe3O4 (001) surface and tight binding (DFTB+U) molecular dynamics simulations trilayer same surface. performance new assessed analysis number profile bulk (12 nm) sandwiched between two magnetite slabs large area. Their transferability tested adsorption curved spherical nanoparticle realistic size (2.5 nm).