Sinha Swarnshikha, Kühn Danilo, Johansson Fredrik O L, Lindblad Andreas, Mårtensson Nils, Johansson Börje, Korzhavyi Pavel A, Föhlisch Alexander
Institut für Methoden und Instrumentierung der Forschung mit Synchrotronstrahlung, Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, Albert-Einstein-Str. 15, 12489, Berlin, Germany.
Institut für Physik und Astronomie, Universität Potsdam, Karl-Liebknecht-Straße 24/25, 14476, Potsdam, Germany.
Sci Rep. 2025 Jul 21;15(1):26411. doi: 10.1038/s41598-025-06782-4.
For the Cu(100), Cu(110), and Cu(111) surfaces varying asymmetric line shapes are found for the atomic 3d4s multiplet two-hole final state binding energies reached in MVV Auger photoelectron coincidence spectroscopy. Higher asymmetry for Cu(111) and Cu(110) in comparison to Cu(100) is caused by reduced dynamic screening for Cu(111) and Cu(110) in contrast to free electron like Cu(100). This is a consequence of the surface projected band gaps in Cu(111) and Cu(110) not present in Cu(100). We describe the distinct tailing in the experimental line shapes of the three Cu surfaces with first principles calculations of layer-dependent two-hole binding energy shifts, depth-dependent intensity distribution and Doniach-Sunjic asymmetry parametrization. These fundamental insights into the surface-specific electronic structure can advance the understanding of structure-reactivity relationships in Copper-based surfaces and catalysts.
对于Cu(100)、Cu(110)和Cu(111)表面，在多通道可变视角俄歇光电子符合光谱中达到的原子3d4s多重态双空穴终态结合能呈现出不同的不对称线形。与Cu(100)相比，Cu(111)和Cu(110)具有更高的不对称性，这是因为与类自由电子的Cu(100)相比，Cu(111)和Cu(110)的动态屏蔽作用减弱。这是Cu(111)和Cu(110)中存在表面投影带隙而Cu(100)中不存在的结果。我们通过对层依赖的双空穴结合能位移、深度依赖的强度分布以及多尼亚克-孙吉克不对称参数化进行第一性原理计算，描述了三种铜表面实验线形中明显的拖尾现象。这些对表面特定电子结构的基本见解可以促进对铜基表面和催化剂中结构-反应性关系的理解。
