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

页码：451 / 458

页数：8

共 38 条

[1] Charge transfer processes in surface-enhanced Raman scattering. Franck-condon active vibrations of pyridine [J].

Arenas, JF ;

Tocon, IL ;

Otero, JC ;

Marcos, JI .

JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (22) :9254-9261

[2] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].

BECKE, AD .

PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100

[3] Tricapped tetrahedral Ag7:: A structural determination by resonance Raman spectroscopy and density functional theory [J].

Bosnick, KA ;

Haslett, TL ;

Fedrigo, S ;

Moskovits, M ;

Chan, WT ;

Fournier, R .

JOURNAL OF CHEMICAL PHYSICS, 1999, 111 (19) :8867-8870

[4] CHEMICAL-REACTIVITY AND SURFACE-ENHANCED RAMAN-SCATTERING [J].

COONEY, RP ;

HOWARD, MW ;

MAHONEY, MR ;

MERNAGH, TP .

CHEMICAL PHYSICS LETTERS, 1981, 79 (03) :459-464

[5] PLASMA RESONANCE ENHANCEMENT OF RAMAN-SCATTERING BY PYRIDINE ADSORBED ON SILVER OR GOLD SOL PARTICLES OF SIZE COMPARABLE TO THE EXCITATION WAVELENGTH [J].

CREIGHTON, JA ;

BLATCHFORD, CG ;

ALBRECHT, MG .

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1979, 75 :790-798

[6] STRUCTURE, BONDING, AND EXCITED-STATES OF COORDINATION-COMPLEXES [J].

CROSBY, GA .

JOURNAL OF CHEMICAL EDUCATION, 1983, 60 (10) :791-796

[7]

Dunning T. H., 1977, MODERN THEORETICAL C, P1, DOI DOI 10.1007/978-1-4757-0887-5_1

[8] GROWTH OF SILVER PARTICLES IN AQUEOUS-SOLUTION - LONG-LIVED MAGIC CLUSTERS AND IONIC-STRENGTH EFFECTS [J].

ERSHOV, BG ;

JANATA, E ;

HENGLEIN, A .

JOURNAL OF PHYSICAL CHEMISTRY, 1993, 97 (02) :339-343

[9]

Frisch M.J., 1998, GAUSSIAN 98

[10]

HAY PJ, 1985, J CHEM PHYS, V82, P270, DOI 10.1063/1.448799

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