Regensburg 2019 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 49: Metal Substrates III: Structure, Epitaxy and Growth
O 49.7: Vortrag
Mittwoch, 3. April 2019, 12:00–12:15, H5
Revisiting the O/Cu(111) system (again): Looking through the lens of theoretical surface spectroscopy and microscopy — •Taehun Lee1, Yun-Jae Lee1, Giyeok Lee1, Krisztián Palotás2, and Aloysius Soon1 — 1Department of Materials Science & Engineering, Yonsei University, Seoul 03722, Korea — 2Wigner Research Center for Physics, Hungarian Academy of Sciences, Budapest, Hungary
Oxidation of copper surfaces has been investigated for decades with the goal of understanding the rich surface phase space where oxygen interacts readily with copper under reactive conditions. Nevertheless, a systematic and thorough characterization of metal-supported Cu surface oxides is currently far from complete due to their structural complexity and sensitivity to the growth conditions. Here, we survey and study the various possible ultrathin oxidic structures of Cu using first-principles density-functional theory (DFT) calculations. Namely, we report the DFT-derived surface core-level shifts (CLS) and simulated scanning tunneling microscopy (STM) images (where the orbitals of the STM tip are explicitly considered) for various oxidic O/Cu structures, as well as those containing surface defects. Here, we provide a first-principles microscopic picture of the O/Cu(111) system to interpret and explain the structural ambiguities reported in recent CLS and STM experiments.