A density functional study of the SERS spectra of pyridine adsorbed on silver clusters

被引：52
|
作者：
Cardini, Gianni [1 ]
Muniz-Miranda, Maurizio
Pagliai, Marco
Schettino, Vincenzo
机构：
[1] Univ Florence, Dipartimento Chim, I-50121 Florence, Italy
[2] European Lab Nonlinear Spect, LENS, I-50019 Sesto Fiorentino, Italy
来源：
THEORETICAL CHEMISTRY ACCOUNTS | 2007年 / 117卷 / 03期
关键词：
DFT; SERS; colloid; silver; pyridine; chloride;
D O I：
10.1007/s00214-006-0176-3
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The effect of binding pyridine to silver clusters has been studied by density functional calculations by adopting a hybrid functional. The calculations allow proposing an explanation for the different SERS spectra of the ligand observed on Ag colloids in the presence and in the absence of coadsorbed chloride anions. In the latter case, a better agreement is obtained modeling the system by adsorption of pyridine on a (Ag-4)(+2) surface cluster.
引用
收藏
页码：451 / 458
页数：8
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