Issue 5, 2010

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

Abstract

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 103) necessary to detect a suitable SERS signal.

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

Supplementary files

Article information

Article type
Paper
Submitted
01 Jul 2009
Accepted
19 Nov 2009
First published
23 Dec 2009

Phys. Chem. Chem. Phys., 2010,12, 1145-1151

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

M. Muniz-Miranda, B. Pergolese and A. Bigotto, Phys. Chem. Chem. Phys., 2010, 12, 1145 DOI: 10.1039/B913014D

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