Coordinated Computational and Experimental Study of Oxide Formation Tuning on Cu Surfaces

Past research indicates that high density, discontinuous Cu oxide islands are preferentially formed close to Cu surface facets, while low density, continuous Cu oxide films are developed at high temperatures. However, the tunability of Cu surface oxide nucleation and growth behavior with simultaneous consideration of particular facet defects and thermodynamic conditions, in addition to oxidation mechanisms prevailing during nucleation and growth, have not been comprehensively assessed. Investigating these gaps in current research, we apply a Cu/O Reactive Force Field (RFF) trained using data from Density Functional Theory (DFT) and experimental results to complete Molecular Mechanics (MM) and Dynamics (MD) calculations modeling O diffusion dynamics and resulting atomic O densities. Firstly, we determine the extent to which O densities modeling early stage Cu oxidation can predict late stage Cu oxide nucleation behavior, linking them via the oxidation mechanisms enabling O and oxide density comparisons. Subsequent MD results will be applied to characterize oxide formation tuning over experimental conditions of interest.