1. Experimental and DFT studies of copper nanoparticles as SERS substrates.
- Author
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Amador-Martínez, J. D., Flores-López, N. S., Hernandez-Martínez, A. R., Calderón-Ayala, G., Bocarando-Chacon, J., Cayetano-Castro, N., Martínez-Suarez, F., Leal-Pérez, J. E., Cortez-Valadez, M., and Britto Hurtado, R.
- Subjects
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COPPER , *SERS spectroscopy , *RAMAN scattering , *SURFACE plasmon resonance , *DENSITY functional theory , *NANOPARTICLES - Abstract
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. [ABSTRACT FROM AUTHOR]
- Published
- 2023
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