Ge(111)表面氯自组装系统的近边X射线吸收精细结构理论研究

Theoretical Studies of Near Edge X-rays Absorption Fine Structure for Cl Self-assembly Growth on Ge(111) Surface

利用多重散射团簇方法 (MSC)首次对Cl/Ge(111)自组装系统的Cl原子K边X射线吸收精细结构 (NEXFAS)进行了详细的计算和分析。研究揭示了实验NEXFAS谱峰的物理起源。其中最显著一个峰来源于Cl和正位于其下的Ge之间的散射。同时还得到了吸附系统的局域结构 ;Cl吸附在Ge(111)面的顶位 ,吸附高度是 0 2 15± 0 0 0 5nm ,Cl在Ge(111)表面自组装形成了一个单分子层。这些结果和广延X射线吸收精细结构 (EXFAS)

The Multiple-Scattering Cluster (MSC) method has been utilized to calculate the chlorine 1s near edge X-ray absorption fine structure of the Cl self assembled on Ge (111). The physical origin of the resonances in NEXAFS has been revealed. We have shown that the most important resonance is attributed to the photoelectron scattered between the central chlorine and the top most germanium atom which is just below the emission center. Our studies confirm the atop Cl-Ge monochloride structure and show that the Cl-Ge bond length is equal to 0.215±0.005 nm, which are in good agreement with the previous extended X-ray absorption fine structure (EXAFS) results and ab initio calculation.