Experimental and DFT studies of copper nanoparticles as SERS substrates

J. D. Amador-Martínez, N. S. Flores-López, A. R. Hernandez-Martínez, G. Calderón-Ayala, J. Bocarando-Chacon, N. Cayetano-Castro, F. Martínez-Suarez, J. E. Leal-Pérez, M. Cortez-Valadez*, R. Britto Hurtado

*Autor correspondiente de este trabajo

Producción científica: Contribución a una revistaArtículorevisión exhaustiva

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Resumen

Nanoparticles can enhance the intensity of susceptible vibrational modes through electromagnetic or chemical enhancement mechanisms responsible for the SERS effect (Surface-enhanced Raman spectroscopy). In the present work, copper nanoparticles (CuNP) with diameters between 3 and 10 nm were obtained by a simple method using rongalite and gelatin. The UV–Vis spectrum showed a well-defined absorption band centered at 570 nm, attributed to the surface plasmon resonance (SPR) of CuNP in a colloidal solution. The SERS effect was analyzed on the pyridine (Py) molecule, observing an enhancement in the radial breathing mode of Py. Complementarily, Cu4n clusters (with n = 1–5) were modeled under the DFT (Density Functional Theory) framework at the B3LYP (Becke, 3-parameter, Lee–Yang–Parr) approximation level in combination with the LANL2DZ base set (Los Alamos National Laboratory 2 Double-Zeta). After analyzing the molecular descriptors, the Cu4n-Py interaction study provided hints of SERS behavior.

Idioma originalInglés
Número de artículo254
PublicaciónApplied Physics A: Materials Science and Processing
Volumen129
N.º4
DOI
EstadoPublicada - abr. 2023

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© 2023, The Author(s), under exclusive licence to Springer-Verlag GmbH, DE part of Springer Nature.

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