The determination of the local adsorption structure of SO2/Ni(111):: multiple-scattering cluster studies

被引：8

作者：

Cao, S ^{[1
]}

Tang, JC

Zhu, P

Wang, L

机构：

[1] Zhejiang Univ, Dept Phys, Hangzhou 310027, Peoples R China

[2] Zhejiang Univ, State Key Lab Silicon Mat Sci, Hangzhou 310027, Peoples R China

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2001年 / 13卷 / 26期

关键词：

D O I：

10.1088/0953-8984/13/26/302

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The multiple-scattering cluster (MSC) method has been used to calculate the sulphur Is near-edge x-ray absorption fine structure of SO2 adsorbed on Ni(lll). Our investigation confirm the flat-lying adsorption structure of SO2/Ni(lll) and shows for the first time that the fee threefold hollow site is the most preferable adsorption site. It has been shown that the O-S intramolecular bond length is elongated by 0.07 Angstrom, the angle OSO bond angle is reduced by 10 degrees after adsorption and the adsorption height is 2.0 +/- 0.2 Angstrom. Furthermore, R-factor analysis exhibits a local minimum in the vicinity of the fee threefold hollow site, which is partly in agreement with the experimental result.

引用

页码：5865 / 5874

页数：10

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