DFT study of adsorption site effect on surface-enhanced Raman scattering of neutral and charged pyridine-Ag-4 complexes
文献类型：期刊论文
| 作者 | Liu, SS ; Zhao, XH ; Li, YZ ; Chen, MD ; Sun, MT |
| 刊名 | SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
 |
| 出版日期 | 2009 |
| 卷号 | 73期号:2页码:382 |
| 关键词 | DENSITY-FUNCTIONAL THEORY INHOMOGENEOUS ELECTRON-GAS RHODAMINE 6G CHEMICAL MECHANISM ABSORPTION-SPECTRA SILVER ELECTRODE AB-INITIO SPECTROSCOPY CLUSTERS MOLECULES |
| ISSN号 | 1386-1425 |
| 通讯作者 | Chen, MD: Dalian Univ Technol, Sch Chem Engn, Sch Phys & Optoelect Technol, Dalian 116024, Peoples R China. |
| 中文摘要 | Density functional theory (DFT) and time-dependent DFT (TDDFT) methods have been used to investigate the adsorption site effect of Raman scattering for neutral and charged pyridine-Ag-4 complexes. The Calculated results show that the SERS spectra are strongly dependent on adsorption site and the configuration of new complexes. The normal Raman spectra of neutral and charged pyridine-Ag-4 complexes are similar with that of isolated pyridine but with an enhancement factor below 10 times. This enhancement is ascribed to ground state chemical enhancement. The pre-surface-enhanced Raman scattering (SERS) spectra were calculated at 1256 rim, 769 nm and 744.3 nm, which are nearly resonant with the charge transfer excited states S-2 for neutral and charged pyridine-Ag-4 complexes, respectively. We obtain the enhancement factor about 104 to 105 in pre-SERS spectra which is mainly Caused by charge transfer resonance Raman enhancement. The three-dimensional cube representation is also applied to describe the photoinduced CT, which are considered as direct evidence of chemical enhancement, between pyridine and two isomers of Ag-4 clusters. (C) 2009 Elsevier B.V. All rights reserved. |
| 收录类别 | SCI |
| 资助信息 | National Natural Science Foundation of China [10604012, 20703064, 10874234]; National Basic Research Project of China [2007CB936804, 2009CB930701]; SRF; SEM |
| 语种 | 英语 |
| 公开日期 | 2013-09-17 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/35900]  |
| 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,Zhao, XH,Li, YZ,et al. DFT study of adsorption site effect on surface-enhanced Raman scattering of neutral and charged pyridine-Ag-4 complexes[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,2009,73(2):382. |
| APA | Liu, SS,Zhao, XH,Li, YZ,Chen, MD,&Sun, MT.(2009).DFT study of adsorption site effect on surface-enhanced Raman scattering of neutral and charged pyridine-Ag-4 complexes.SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,73(2),382. |
| MLA | Liu, SS,et al."DFT study of adsorption site effect on surface-enhanced Raman scattering of neutral and charged pyridine-Ag-4 complexes".SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 73.2(2009):382. |
入库方式： OAI收割
来源：物理研究所
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