3×2√3 ight)R30°, 2√3×3和(3×3). 发现S–H键未解离时三种表面结构的吸附构型和吸附能基本一致; S–H键解离后, (2√3×2√3 ight)R30°和2√3×3结构的吸附能比以(3×3)结构的吸附能约高0.05–0.07 eV, 说明C3H7S在Au(111)面吸附时, 倾向于形成(2√3×2√3 ight)R30°和2√3×3结构. 此外, 采用DFT-D2方法对饱和覆盖度下C3H7SH分子在Au(111)面的吸附进行了范德华修正, 结果显示分子间相互作用使吸附物和Au表面的距离减小, 该相互作用对吸附能的修正值为0.53 eV, 修正后结果与实验结果接近."/>         3×2√3 ight)R30° and 2√3×3. For the non-dissociative adsorption of C3H7SH at the saturated coverage, both the adsorption configurations and adsorption energies are almost the same for the three surface structures. But for the dissociated C3H7S group, the adsorption energies of surface structures of (2√3×2√3 ight)R30° and 2√3×3 are about 0.05-0.07 eV higher than that of the (3×3) surface structure. Effects of the van der Waals interaction on the adsorption configuration and energy are investigated by the DFT-D2 method. For the non-dissociative adsorption of C3H7SH/Au(111) system at a saturated coverage of 1/3, the van der Waals interaction reduces the interaction distance between the adsorbate and the substrate, and corrects the adsorption energy by 0.53 eV, which is close to experimental result."/>     不同覆盖度下丙硫醇在Au(111)面吸附的理论研究
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物理学报  2013, Vol. 62 Issue (22): 223101     doi:10.7498/aps.62.223101
原子和分子物理学 当期目录| 过刊浏览| 高级检索     
不同覆盖度下丙硫醇在Au(111)面吸附的理论研究
冉润欣, 范晓丽, 杨永良, 方小亮
西北工业大学, 凝固技术国家重点实验室, 西安 710072
Theoretical study of adsorption of propanethiol on Au(111) surface at different coverages
Ran Run-Xin, Fan Xiao-Li, Yang Yong-Liang, Fang Xiao-Liang
State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi’an 710072, China

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