2026-06-01T08:24:46Zhttps://riuma.uma.es/rest/oai/request

oai:riuma.uma.es:10630/252212026-02-03T11:49:37Zcom_10630_2254col_10630_37959

Electric field and charged cluster dual model for Potential Depdendent Surface-Enhanced Raman Spectroscopy Otero-Fernández-de-Molina, Juan Carlos Ávila-Ferrer, Francisco José García-González, Francisco Aranda Ruiz, Daniel Espectroscopía The computation of electrochemical systems is very challenging because of the many variables involved.1 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 107 are achieved when the charge-transfer state interact with the bright local excitations of the metal cluster. 2022-10-14T12:30:56Z 2022-10-14T12:30:56Z 2022 conference output https://hdl.handle.net/10630/25221 eng XXVII Reunión Nacional de Espectroscopía XI Congreso Ibérico de Espectroscopía Málaga 5/7/2022 open access