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巯基苯甲酸在电化学沉积的金/银薄膜表面的吸附行为
Wen-qiang Ma*,Yan Fang,Gang-ling Hao,Wei-guo Wang
作者单位E-mail
Wen-qiang Ma* 延安大学物理电子系延安716000首都师范大学物理系北京100037 npns mwq@126.com 
Yan Fang 首都师范大学物理系北京100037  
Gang-ling Hao 延安大学物理电子系延安716000  
Wei-guo Wang 延安大学物理电子系延安716000  
摘要:
通过表面增强拉曼散射(SERS)技术和密度泛函理论(DFT)研究对巯基苯甲酸自组装在电化学沉积的金和银薄膜表面的吸附行为.结果表明电化学沉积的金和银薄膜是良好的SERS活性基底. 通过对巯基苯甲酸的SERS光谱分析和DFT理论计算,以及表面选择定则,得到了对巯基苯甲酸主要通过羧基自组装在电化学沉积银膜表面,并且苯环表面可能和银表面有一倾角,对巯基苯甲酸主要通过硫原子和金表面相互作用,并且苯环平面可能和金膜表面有一个倾角
关键词:  表面增强拉曼散射,密度泛函理论,吸附行为
DOI:10.1088/1674-0068/23/06/659-663
分类号:
基金项目:
Adsorption Behaviors of 4-Mercaptobenzoic Acid on Silver and Gold Films
马文强*,方炎,郝刚领,王伟国
Abstract:
The adsorption behaviors of 4-mercaptobenzoic acid on silver and gold nanoparticles were studied by surface-enhanced Raman scattering (SERS) and density functional theory. The silver and gold films by electrodeposition have the same excellent characteristics as SERS- active substrates. At the same, the SERS spectra indicate that 4-mercaptobenzoic acid molecules are adsorbed on the surfaces of gold nanoparticles through the S atom, and that the carboxyl group is far away from surface of gold nanoparticles, and that there is a certain angle between the plane of benzene ring and gold film. However, 4-mercaptobenzoic acid molecules are adsorbed on the surfaces of silver nanoparticles through the carboxyl group, and the S atom is far away from surface of silver nanoparticles, and there is also a certain angle between the plane of benzene ring and the surface of silver nanoparticles. Here it is demonstrated the calculated Raman frequencies are in good agreement with experimental values, and the calculated Raman frequencies are also helpful to infer the adsorption behaviors of 4-mercaptobenzoic acid molecules.
Key words:  Adsorption behavior, Surface-enhanced Raman scattering, Density functional theory