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dc.contributor.authorAranda, Daniel
dc.contributor.authorSoto-Martin, Juan 
dc.contributor.authorOtero-Fernandezde-Molina, Juan Carlos 
dc.contributor.authorAvila, Francisco
dc.date.accessioned2018-03-12T10:01:21Z
dc.date.available2018-03-12T10:01:21Z
dc.date.created2018
dc.date.issued2018-03-12
dc.identifier.urihttps://hdl.handle.net/10630/15379
dc.description.abstractThe 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.en_US
dc.description.sponsorshipUniversidad de Málaga. Campus de Excelencia Internacional Andalucía Tech.en_US
dc.language.isoengen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/*
dc.subjectQúimica físicaen_US
dc.subject.otherDFT calculationsen_US
dc.subject.otherMetal-molecule hybridsen_US
dc.titleDFT study of the effect of the electrode potential on anchoring of metal-molecule hybridsen_US
dc.typeinfo:eu-repo/semantics/conferenceObjecten_US
dc.centroFacultad de Cienciasen_US
dc.relation.eventtitle9th European Symposium on Computing pi-Conjugated Compoundsen_US
dc.relation.eventplaceNápoles (Italia)en_US
dc.relation.eventdate18-Enero-2018en_US
dc.rights.ccAttribution-NonCommercial-NoDerivatives 4.0 Internacional*


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