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利用多重散射团簇方法(MSC)对吸附系统SO2/Ag(110)的S原子K边X射线吸收精细结构谱(NEXAFS)作了理论分析.研究表明，覆盖度为0.5时，吸附的SO2的S—O键长比气体状态时增长了(0.014±0.006)nm，OSO键角减小了15°±5°；SO2分子的S原子处于芯位，但两个O原子处于不对称的位置；分子平面与(110)的夹角约为52°，同时分子平面相对衬底表面法线有一小角度的倾斜.MSC计算证实了该吸附系统存在一介于π
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关键词:
- X射线吸收精细结构 /
- 吸附系统SO2/Ag(110) /
- 多重散射团簇方法
The multiple-scattering cluster method (MSC) has been used to study theoretically the sulphur K-edge NEXAFS of SO2 adsorbed on the Ag (110) at 1/2 coverage.It is shown that SO2 is adsorbed on the Ag (110) with S atom sitting in the hollow site and two O atoms being in an asymmetric geometry,the molecular plane is rotated from the (110) by approximately 52° and tited slightly towards the substrate.Compared to the case of the gas phase SO2,the O—S intramolecular bond length is elngated by (0.014±0.006)nm and the OSO bond angle is reduced by 15°±5° after adsorption.The resonance located between π* and σ* is proved to be induced by the interaction between SO2 and substrate.-
Keywords:
- near-edge X-ray absoption fine structure /
- SO2 adsorption on the Ag(110) /
- multiple-scattering cluster method
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