The surface-enhanced Raman spectra of pyridine and pyrazolide adsorbed on silver colloids are discussed with the help of a density functional theory calculation, based on a mixed functional. The ligand-surface interaction is modelled as an adduct of pyridine and pyrazolide with a single Ag atom or with a small Ag cluster. It is found that the model adduct satisfactorily reproduces the relative Raman intensities of adsorbed pyridine, while the same is not the case for pyrazolide. From the analysis of the excitation profiles the observed behaviour is correlated with the relative importance of the chemical and electromagnetic effects.
Surface-enhanced Raman spectra of pyridine and pyrazolide on silver colloids: chemical and electromagnetic effects / M. MUNIZ-MIRANDA; G. CARDINI; V. SCHETTINO. - In: THEORETICAL CHEMISTRY ACCOUNTS. - ISSN 1432-881X. - STAMPA. - 111:(2004), pp. 264-269. [10.1007/s00214-003-0516-5]
Surface-enhanced Raman spectra of pyridine and pyrazolide on silver colloids: chemical and electromagnetic effects
MUNIZ-MIRANDA, MAURIZIO;CARDINI, GIANNI;SCHETTINO, VINCENZO
2004
Abstract
The surface-enhanced Raman spectra of pyridine and pyrazolide adsorbed on silver colloids are discussed with the help of a density functional theory calculation, based on a mixed functional. The ligand-surface interaction is modelled as an adduct of pyridine and pyrazolide with a single Ag atom or with a small Ag cluster. It is found that the model adduct satisfactorily reproduces the relative Raman intensities of adsorbed pyridine, while the same is not the case for pyrazolide. From the analysis of the excitation profiles the observed behaviour is correlated with the relative importance of the chemical and electromagnetic effects.File | Dimensione | Formato | |
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