RT Conference Proceedings
T1 Modelling potential dependent surface-enhanced raman scattering: electric field and charged cluster dual model
A1 García-González, Francisco
A1 Otero-Fernández-de-Molina, Juan Carlos
A1 Ávila-Ferrer, Francisco José
A1 Aranda Ruiz, Daniel
K1 Electroquímica
K1 Electrodos
K1 Transferencia de carga
K1 Química física
K1 Compuestos complejos
AB The computation of electrochemical systems is very challenging because of the many variables involved. Among them, the effect of the electrode potential is particularly complex to be introduced in atomistic models. In this work, we propose a model where the surface excess of charge has been modelled with the tetrahedral-like clusters [Ag19]+, [Ag20]0 and [Ag19]-. We then modulate the effect of other surface charges implicitly as an external electric field and correlated a calculated magnitude like the electric charge on the adsorbate with the electrode potential, a purely experimental one.This model is tested with the potential-dependent Surface-Enhanced Raman Scattering (SERS) of pyridine. Namely, we investigated the changes in the Raman shifts and relative intensities due to the potential, and evaluated the different contributions (electromagnetic, charge-transfer) to the SERS spectra. Our preliminary results nicely reproduce the experimental trends and reveal that enhancement factors up to 10 to the 7th are achieved when the charge-transfer state interact with the bright local excitations of the metal cluster.
YR 2022
FD 2022
LK https://hdl.handle.net/10630/24206
UL https://hdl.handle.net/10630/24206
LA eng
DS RIUMA. Repositorio Institucional de la Universidad de Málaga
RD 25 ene 2026