C2H4/Ni(100)近边X射线吸收谱的多重散射理论研究

本文用多重散射原子集团方法计算并分析了C₂H₄/Ni(100)系统的碳K边近边X射线吸收精细结构(NEXAFS)谱,确定了乙烯吸附在Ni(100)表面上的几何结构。结果表明,乙烯是吸附在垂直桥位上的,其中碳原子与表面最近的镍原子距离是1.70?,而乙烯分子平面倾斜于表面50°,同时发现,氢和镍之间的相互作用对结构的形成有很大的作用,这些结果得到了不同途径的验证。 关键词：

MULTIPLE-SCATTERING THEORETICAL STUDY ON NEAR-EDGE X-RAY ABSORPTION SPECTRA OF C2H4/Ni(100)

In this paper the carbon K-edge near edge X-ray absorption fine strucure spectra (NE-XAFS) of adsorption system C₂H₄/Ni(100) are calculated by multiple-scattering cluster method. By a conparison between the theortical results and experimental spectra, the chemisorption geo-metries of this system are determined. The results show that the molecule is adsorbed on the perpendicular bridge site, and the distance between the C atom and the nearest Ni atom is 1.70? while the molecular plane tilting to the surface with 50°.It is found that the interaction between H atom and Ni substrate plays an important role in the formation of the adsorption structure. These results are verified by other ways.
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