SERS spectrum and DFT calculations of 6-nitrochrysene on silver islands

被引：15

作者：

Flores, EAC

Vallette, MMC

Clavijo, REC

Leyton, P

Díaz, G

Koch, R

机构：

[1] Univ Playa Ancha, Fac Sci, Valparaiso, Chile

[2] Univ Chile, Fac Sci, Dept Chem, Mol Spect Lab, Santiago, Chile

[3] Carl von Ossietzky Univ Oldenburg, Inst Pure & Appl Chem, D-26111 Oldenburg, Germany

来源：

VIBRATIONAL SPECTROSCOPY | 2005年 / 37卷 / 02期

关键词：

6-nitrochrysene; Ag metal islands; SERS spectrum and DFT calculation;

D O I：

10.1016/j.vibspec.2004.03.005

中图分类号：

O65 [分析化学];

学科分类号：

070302 ; 081704 ;

摘要：

The interaction of 6-nitrochrysene with silver clusters has been modelled by using density functional theory calculations DFT. The chemical adsorption through the nitro group and the corresponding molecular orientation of the adsorbate on silver clusters can be compared with the experimental results obtained in surface-enhanced Raman scattering (SERS). A good agreement is found between the model computation of the vibrational spectrum of the adsorbate and the experimental SERS. (c) 2004 Elsevier B.V. All rights reserved.

引用

页码：153 / 160

页数：8

共 22 条

[1] Surface-enhanced Raman spectra of phthalimide. Interpretation of the SERS spectra of the surface complex formed on silver islands and colloids [J].