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dc.contributor.authorOtero-Fernández-de-Molina, Juan Carlos 
dc.contributor.authorÁvila-Ferrer, Francisco José 
dc.contributor.authorGarcía-González, Francisco
dc.contributor.authorAranda Ruiz, Daniel
dc.date.accessioned2022-10-14T12:30:56Z
dc.date.available2022-10-14T12:30:56Z
dc.date.issued2022
dc.identifier.urihttps://hdl.handle.net/10630/25221
dc.description.abstractThe 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.es_ES
dc.description.sponsorshipUniversidad de Málaga. Campus de Excelencia Internacional Andalucía Teches_ES
dc.language.isoenges_ES
dc.rightsinfo:eu-repo/semantics/openAccesses_ES
dc.subjectEspectroscopíaes_ES
dc.subject.otherElectrochemical SERSes_ES
dc.subject.otherElectronic structurees_ES
dc.subject.otherDFT calculationses_ES
dc.titleElectric field and charged cluster dual model for Potential Depdendent Surface-Enhanced Raman Spectroscopyes_ES
dc.typeinfo:eu-repo/semantics/conferenceObjectes_ES
dc.centroFacultad de Cienciases_ES
dc.relation.eventtitleXXVII Reunión Nacional de Espectroscopía XI Congreso Ibérico de Espectroscopíaes_ES
dc.relation.eventplaceMálagaes_ES
dc.relation.eventdate5/7/2022es_ES


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