RT Conference Proceedings
T1 DFT study of the effect of the electrode potential on anchoring of metal-molecule hybrids
A1 Aranda Ruiz, Daniel
A1 Soto-Martín, Juan
A1 Otero-Fernández-de-Molina, Juan Carlos
A1 Ávila-Ferrer, Francisco José
K1 Qúimica física
AB The impact of the molecular adsorption process on the electronic structure is the key in phenomena involved in electrochemistry, catalysis, molecular electronics, SERS, photoelectric conversion, etc. The effect of the electrode potential on a collection of relevant systems, commonly used as SERS adsorbates, has been investigated. These molecules have been classified in groups (Gi) based on their charge transfer (CT) excited state behaviour vs the electrode as follows: pyridine and pyrazine (G1), adenine and protonated adenine (G2), benzoate and isonicotinate (G3) and finally chloride and cyanide (G4). The effect of electrode potential were modelled with Molecule-Agnq charged hybrid systems, were q=0,1 and n=2, 3, 5 and 7, through the charge per metallic atom qeff=q/n. As a conclusion, we have found differentiated correlations for the charge injection on the metal, the molecule-metal affinity and the excited CT states energies.
YR 2018
FD 2018-03-12
LK https://hdl.handle.net/10630/15379
UL https://hdl.handle.net/10630/15379
LA eng
NO Universidad de Málaga. Campus de Excelencia Internacional Andalucía Tech.
DS RIUMA. Repositorio Institucional de la Universidad de Málaga
RD 19 ene 2026