SERS and DFT study of nitroarenes adsorbed on metal nanoparticles

Muniz‐Miranda, Maurizio; Pergolese, Barbara; Bigotto, Adriano

doi:10.1016/j.vibspec.2006.06.023

Cited by 18 publications

(14 citation statements)

References 16 publications

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“…This fact is illustrated by the appearance of an intense band at 243 cm À1 in the SERS spectrum, characteristic for the vibration of Ag-O and Ag-N bonds, with no counterpart in the normal Raman spectrum. Similar values were reported for the wavenumbers assigned to Ag-N [24][25][26] or Ag-O [26,27] vibrations. Moreover, in order to simulate the interaction of the molecule with the silver surface we optimized two complexes formed between paroxetine molecule and one Ag atom arranged in the vicinity of the N22 atom of the molecule or in the close vicinity of dioxolane ring.…”

Section: Raman and Sers Spectrasupporting

confidence: 86%

IR, Raman, SERS and DFT study of paroxetine

Cozar

Szabó

Mare

et al. 2011

Journal of Molecular Structure

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Section: Raman and Sers Spectrasupporting

confidence: 86%

IR, Raman, SERS and DFT study of paroxetine

Cozar

Szabó

Mare

et al. 2011

Journal of Molecular Structure

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“…A scaling factor of 0.98 was adopted for all calculated vibrational wavenumbers, as performed for similar molecular systems. 20,21…”

Section: Computational Detailsmentioning

confidence: 99%

SERS and DFT investigation on the adsorption of 1,10-phenanthroline on transition metal surfaces

Muniz‐Miranda¹,

Pergolese

Bigotto

2010

Phys. Chem. Chem. Phys.

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SERS spectra of 1,10-phenanthroline (phen) on iron smooth surface doped with silver nanoparticles have been recorded and compared with those previously obtained on Ag doped smooth silver, copper and nickel surfaces. In order to correctly assign the SERS spectra, DFT/B3LYP calculations of phen and different models of phen/metal surface complexes have been performed. The 6-311++G(d,p) basis set was used for phen, whereas a mixed basis 6-311++G(d,p)/LANL2DZ was utilized in the case of the phen/metal complexes. From the comparison between the experimental and computational data, it was evidenced that phen was chemisorbed through its N atoms to the Ag, Cu, Ni and Fe surfaces, whereas the deposited Ag colloidal nanoparticles only played the role of providing the electromagnetic enhancement (with a factor of more than 10(3)) necessary to detect a suitable SERS signal.

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“…As a sensitive tool, SERS can provide useful information on surface bonding sites and the molecular orientation on the metal surface [5][6][7]. The SERS characteristics depend mainly on the adsorption behavior, which is determined by the properties of metal clusters and molecular configuration [8][9][10]. In order to understand the adsorption behavior, the density functional theory (DFT) has been applied on SERS to study the geometry of molecule adsorbed on the metal surface [11,12].…”

Section: Introductionmentioning

confidence: 99%