A conclusive study on the SERS band of pyridine occurring at about 1025 cm-1 was performed by a density functional theory (DFT) approach, by considering the ligand molecules bound to silver adclusters. The existence of (Ag3)+2 surface active-sites, ascertained in Ag/SiO2 colloids as metal adclusters stabilised by the interaction with the silica nanoparticles, was confirmed by DFT calculations, which satisfactorily account for the experimental findings.
DFT investigation on the SERS band at ~1025 cm-1 of pyridine adsorbed on silver / M. MUNIZ-MIRANDA; G. CARDINI; M. PAGLIAI; V. SCHETTINO. - In: CHEMICAL PHYSICS LETTERS. - ISSN 0009-2614. - STAMPA. - 436:(2007), pp. 179-183. [10.1016/j.cplett.2007.01.020]
DFT investigation on the SERS band at ~1025 cm-1 of pyridine adsorbed on silver
MUNIZ-MIRANDA, MAURIZIO;CARDINI, GIANNI;PAGLIAI, MARCO;SCHETTINO, VINCENZO
2007
Abstract
A conclusive study on the SERS band of pyridine occurring at about 1025 cm-1 was performed by a density functional theory (DFT) approach, by considering the ligand molecules bound to silver adclusters. The existence of (Ag3)+2 surface active-sites, ascertained in Ag/SiO2 colloids as metal adclusters stabilised by the interaction with the silica nanoparticles, was confirmed by DFT calculations, which satisfactorily account for the experimental findings.
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