RT Conference Proceedings
T1 Diabatic Approach for SERS: From Quantum Dynamics to Spectra.
A1 García-González, Francisco
A1 Aranda, Daniel
A1 Ávila-Ferrer, Francisco José
A1 Otero-Fernández-de-Molina, Juan Carlos
A1 Santoro, Fabrizio
K1 Espectroscopía Raman
AB SERS (Surface-Enhanced Raman Spectroscopy) has established itself as an importantcharacterization technique, owing to both its characteristically high intensities and the largeamount of information it is capable of yielding; however, this high sensibility also impliesintrinsic complexity when it comes to extracting valuable information from the spectra.Electrochemical SERS (EC-SERS), in which the substrate is a nanostructured electrode forwhich the electrode potential (Vel) can be tuned, poses further challenge given thesensibility of SERS spectra of certain molecules to Vel. This is the case for Pyridine, themost emblematic SERS molecule, for which the interaction between Charge-Transfer (CT)states and Plasmons has been proven to play a crucial. In this work, we have performed fulldiabatizations for systems consisting of Pyridine attached to different silver clusters, givingthe possibility to readily define CT states, whose energy is tunable by an applied externalfield E, a microscopic analogous to Vel. Nuclear wavepacket propagations on the coupledpotential energy surfaces including both local excitations of the metal and CT states wereperformed to retrieve Resonance Raman spectra. Our results show that the populationtransfer from bright metal states to CT states plays a most pivotal role when it comes to theshape and absolute intensities of EC-SERS spectra of Pyridine.
YR 2024
FD 2024
LK https://hdl.handle.net/10630/30453
UL https://hdl.handle.net/10630/30453
LA eng
NO Universidad de Málaga. Campus de Excelencia Internacional Andalucía Tech.
DS RIUMA. Repositorio Institucional de la Universidad de Málaga
RD 20 ene 2026