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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >The Surface Structure of Cu2O(100)
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The Surface Structure of Cu2O(100)

机译：Cu2O（100）的表面结构

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摘要

Despite the industrial importance of copper oxides, the nature of the (100) surface of Cu2O has remained poorly understood. The surface has previously been subject to several theoretical and experimental studies, but has until now not been investigated by atomically resolved microscopy or high-resolution photoelectron spectroscopy. Here we determine the atomic structure and electronic properties of Cu2O(100) by a combination of multiple experimental techniques and simulations within the framework of density functional theory (DFT). Low-energy electron diffraction (LEED) and scanning tunneling microscopy (STM) characterized the three ordered surface structures found. From DFT calculations, the structures are found to be energetically ordered as (3,0;1,1), c(2 x 2), and (1 x 1) under ultrahigh vacuum conditions. Increased oxygen pressures induce the formation of an oxygen terminated (1 x 1) surface structure. The most common termination of Cu2O(100) has previously been described by a (3 root 2 x root 2)R45 degrees unit cell exhibiting a LEED pattern with several missing spots. Through atomically resolved STM, we show that this structure instead is described by the matrix (3,0;1,1). Both simulated STM images and calculated photoemission core level shifts compare favorably with the experimental results.
机译：尽管铜氧化物在工业上很重要，但对Cu2O（100）表面的性质仍然知之甚少。该表面以前曾进行过一些理论和实验研究，但到目前为止，尚未通过原子分辨显微镜或高分辨率光电子能谱进行研究。在这里，我们通过在密度泛函理论（DFT）框架内结合多种实验技术和模拟来确定Cu2O（100）的原子结构和电子性质。低能电子衍射（LEED）和扫描隧道显微镜（STM）表征了发现的三个有序表面结构。从DFT计算中发现，在超高真空条件下，该结构在能量上有序排列为（3,0; 1,1），c（2 x 2）和（1 x 1）。升高的氧气压力会导致形成一个以氧气终止（1 x 1）的表面结构。以前，Cu2O（100）的最常见终止是通过（3根2 x根2）R45度晶胞描述的，该晶胞表现出LEED图案并带有几个缺失点。通过原子解析的STM，我们证明了该结构由矩阵（3,0; 1,1）描述。模拟的STM图像和计算出的光发射核心能级偏移都与实验结果相比具有优势。

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