Dresden 2026 – scientific programme
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O: Fachverband Oberflächenphysik
O 86: Surface dynamics
O 86.10: Talk
Thursday, March 12, 2026, 17:30–17:45, HSZ/0403
Nested Sampling Simulations of Oxygen Induced Surface Reconstructions on Cu(100) — •Felix Riccius1,2, Hendrik H. Heenen1, Jutta Rogal2, and Karsten Reuter1 — 1Fritz-Haber-Institut der MPG , Berlin — 2Flatiron Institute, New York
Under operating conditions, catalysts can undergo structural, compositional, and morphological changes, which ultimately dictate their activity and stability. However, extensive sampling of surface configurations at finite temperature and pressure is computationally expensive and non-trivial. To this end, nested sampling simulations can be used to explore the full configuration space, estimate the partition function, and directly access the desired thermodynamic ensemble averages. We here render such simulations tractable by using them in combination with a machine-learning interatomic potential, optimize the code to run efficiently on GPUs, and tailor system specific nested sampling moves. Applied to the early oxidation of Cu(100), the approach correctly captures clean surface configurations at various oxygen coverages and the relative stability of the O adsorption sites as a function of temperature. Moreover, nested sampling successfully predicts the experimentally observed and highly complex (2√2×√2) R45∘-O missing-row surface reconstruction and their defect states without any human bias.
Keywords: Copper; Oxidation; ab initio Thermodynamics; Statistical Mechanics; Enhanced Sampling