A DFT Study of 2-Bromothiophene Adsorption on the Rh(111)Surface

被引：0
|
作者：
CHEN Zhan-Hong~(a
机构：
来源：
Chinese Journal of Structural Chemistry | 2010年 / 29卷 / 07期
基金：
中国国家自然科学基金;
关键词：
2-bromothiophene; Rh(111); DFT; adsorption; slab model;
D O I：
10.14102/j.cnki.0254-5861.2010.07.002
中图分类号：
O647.31 [吸附理论];
学科分类号：
070304 ; 081704 ;
摘要：
Adsorption behaviors of 2-bromothiophene on the Rh(111)surface were discussed with DFT.The results revealed that adsorption at the parallel hol site and bridge site was the most stable.After adsorption,bond length of 2-bromothiophene changed significantly.Molecular plane was distorted,and C-H(Br,S)in the molecule was oblique and upswept against the metal surface.Vertical adsorption site was less stable than the plane adsorption site,but there was no distortion for the thiophene ring after adsorption.Aromaticity of 2-bromothiophene was destroyed at the hol and bridge adsorption sites,and the carbon atom in the thiophene ring presented quasi-sp~3 hybridization.After adsorption at the parallel hol,2-bromothiophene obtained 0.86 electrons in total,and Rh(111)surface lost 2.08 electrons in all.
引用
收藏
页码：1051 / 1060
页数：10
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