-
用多重散射团族方法对SO2/Ni(111)吸附系统的S原子ls近边X射线吸收精细结构进行了详细的计算和分析,求得吸附系统的局域结构。研究结果证实了SO2分子在Ni(111)表面是平铺吸附的,其最佳吸附位为fcc三度芯位。吸附分子的S—O键长比气体状态时增长了(0.007±0.002)nm,分子键角∠OSO减小了10°,SO2距衬底的吸附高度为(0.20±0.02)nm。理论计算与两组实验结果进行了直接比较。
-
关键词:
- 局域吸附结构 /
- X射线吸收精细结构 /
- 吸附系统SO2/Ni(111) /
- 多重散射团簇方法
The multiple-scattering cluster (MSC) method has been used to calculate the sulphur 1s near edge X-ray absorption fine structure of SO2 adsorbed on the Ni(111). The local adsorption structure of SO2/Ni(111) was determined by a direct comparison between MSC calculation and the experimental NEXAFS spectra. This study confirms the flat-lying structure and shows that the fcc three-fold hollow site is the most preferable adsorption site.It has been shown that the O—S intramolecular bond length is elongated by (0.007±0.002)nm,∠OSO bond angle is reduced by 10° after adsorption,and the adsorption heihgt is (0.20±0.02)nm.-
Keywords:
- local adsorption structure /
- near-edge X-ray absorption fine structure /
- SO2/Ni(111) /
- multiple-scattering cluster method
搜索
x
中国物理学会期刊
下载: