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Chemical Enhancement on Surface-Enhanced Resonance Raman Scattering of Au3-1,4-Benzenedithiol-Au3 Junction
Xiu-ming Zhao,Xiao-rui Tian,Sha-sha Liu,Yuan-zuo Li,Mao-du Chen*
Author NameAffiliationE-mail
Xiu-ming Zhao School of Physics & Optoelectronic Technology, College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024, China  
Xiao-rui Tian Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China  
Sha-sha Liu Department of Chemistry, Northeastern University, Shenyang 110004, China  
Yuan-zuo Li School of Physics & Optoelectronic Technology, College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024, ChinaBeijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China  
Mao-du Chen* School of Physics & Optoelectronic Technology, College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024, China mdchen@dlut.edu.cn 
Abstract:
Surface-enhanced Raman scattering (SERS) and surface-enhanced resonance Raman scat-tering (SERRS) spectra of the 1,4-benzenedithiol molecule in the junction of two Au3 clus-ters have been calculated using density functional theory (DFT) and time-dependent DFT method. In order to investigate the contribution of charge transfer (CT) enhancement, the wavelengths of incident light are chosen to be at resonance with four representative excited states, which correspond to CT in four different forms. Compared with SERS spectrum, SERRS spectra are enhanced enormously with distinct enhancement factors, which can be attributed to CT resonance in different forms.
Key words:  Surface-enhanced Raman scattering, 1,4-Benzenedithiol molecule, Surface-enhanced resonance Raman scattering, Charge transfer
FundProject:
1,4-苯二硫醇分子的表面增强共振拉曼散射的化学增强
赵秀明,田小锐,刘莎莎,李源作,陈茂笃*
摘要:
利用密度泛函和含时密度泛函理论方法研究了1,4-苯二硫醇分子在两个金团簇之间的表面增强拉曼散射及表面增强共振拉曼散射光谱. 采用对应四种不同形式的电荷转移激发态能量的入射光,计算了表面增强共振拉曼光谱. 结果显示,光谱增强的效果与电荷转移的形式密切相关. 不同的电荷转移形式对增强因子的贡献是有差异的.
关键词:  表面增强拉曼散射,1,4-苯二硫醇分子,表面增强共振拉曼散射,电荷转移
DOI:10.1088/1674-0068/24/06/665-671
分类号: