Theoretical study on contribution of charge transfer effect to surface-enhanced Raman scattering spectra of pyridine adsorbed on Ag-n (n=2-8) clusters

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	Theoretical study on contribution of charge transfer effect to surface-enhanced Raman scattering spectra of pyridine adsorbed on Ag-n (n=2-8) clusters
	Liu, SS ; Li, YZ ; Zhao, XM ; Liu, XX ; Chen, MD
刊名	SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
	2011
卷号	82 期号:1 页码:205
关键词	DENSITY-FUNCTIONAL THEORY CHEMICAL MECHANISM SILVER ELECTRODE ABSORPTION-SPECTRA SERS SPECTRA AB-INITIO SPECTROSCOPY COMPLEXES APPROXIMATION MOLECULES
ISSN号	1386-1425
通讯作者	Chen, MD (reprint author), Dalian Univ Technol, Sch Phys & Optoelect Technol, Dalian 116024, Peoples R China.
中文摘要	We investigate surface-enhanced Raman scattering(SERS) spectra of pyridine-A(n) (n = 2-8) complexes by density functional theory (DFT) and time-dependent DFT (TDDFT) methods. In simulated normal Raman scattering (NRS) spectra, profiles of pyridine-Ag-n (n = 2-8) complexes are analogical with that of isolated pyridine. Nevertheless, calculated pre-SERS spectra are strongly dependent on electronic transition states of new complexes. Wavelengths at 335 nm, 394.8 nm, 316.9 nm and 342.6 nm, which are nearly resonant with pure charge transfer excitation states, are adopted as incident light when simulating pre-SERS spectra for pyridine-Ag-n (n = 2-8) complexes, respectively. We obtain enhancement factors from 103 to 105 in pre-SERS spectra compared with corresponding NRS spectra. The obvious increase in Raman intensities mainly result from charge transfer resonance Raman enhancement. A charge difference densities (CDDs) methodology is adopted in describing chemical enhancement mechanism. This methodology aims at visualizing charge transfer from Ag-n (n = 2-8) clusters to pyridine on resonant electronic transition, which is one of the most direct evidences for chemical enhancement mechanism. (C) 2011 Elsevier B.V. All rights reserved.
收录类别	SCI
资助信息	National Natural Science Foundation of China [10604012, 20703064, 10874234, 90923003]; National Basic Research Project of China [2007CB936804, 2009CB930701]; Fundamental Research Funds for the Central Universities [DUT10LK03]
语种	英语
公开日期	2013-09-23
内容类型	期刊论文
源URL	[http://ir.iphy.ac.cn/handle/311004/45666]
专题	物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文
推荐引用方式 GB/T 7714	Liu, SS,Li, YZ,Zhao, XM,et al. Theoretical study on contribution of charge transfer effect to surface-enhanced Raman scattering spectra of pyridine adsorbed on Ag-n (n=2-8) clusters[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,2011,82(1):205.
APA	Liu, SS,Li, YZ,Zhao, XM,Liu, XX,&Chen, MD.(2011).Theoretical study on contribution of charge transfer effect to surface-enhanced Raman scattering spectra of pyridine adsorbed on Ag-n (n=2-8) clusters.SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,82(1),205.
MLA	Liu, SS,et al."Theoretical study on contribution of charge transfer effect to surface-enhanced Raman scattering spectra of pyridine adsorbed on Ag-n (n=2-8) clusters".SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 82.1(2011):205.