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dc.contributor.authorAmitouche, Fadila
dc.contributor.authorSaad, Farida
dc.contributor.authorTazibt, Slimane
dc.contributor.authorBouarab, Said
dc.contributor.authorVega Hierro, Andrés 
dc.date.accessioned2020-09-28T17:15:47Z
dc.date.available2020-09-28T17:15:47Z
dc.date.issued2019
dc.identifier.citationJournal of Physical Chemistry A, 2019, 123, 51, 10919–10929es
dc.identifier.issn1520-5215es
dc.identifier.urihttp://uvadoc.uva.es/handle/10324/42625
dc.descriptionProducción Científicaes
dc.description.abstractWe report results, based on density functional theory–generalized gradient approximation calculations, that shed light on how NO, CO, and O2 interact with Fe2S2, Fe3S4, and Fe4S4 clusters and how they modify their structural and electronic properties. The interest in these small iron sulfide clusters comes from the fact that they are at the protein cores and that elucidating fundamental aspects of their interaction with those light molecules which are known to modify their functionality may help in understanding complex behaviors in biological systems. CO and NO are found to bind molecularly, leading to moderate relaxations in the clusters, but nevertheless to changes in the spin-polarized electronic structure and related properties. In contrast, dissociative chemisorption of O2 is much more stable than molecular adsorption, giving rise to significant structural distortions, particularly in Fe4S4 that splits into two Fe2S2 subclusters. As a consequence, oxygen tends to strongly reduce the spin polarization in Fe and to weaken the Fe–Fe interaction inducing antiparallel couplings that, in the case of Fe4S4, clearly arise from indirect Fe–Fe exchange coupling mediated by O. The three molecules (particularly CO) enhance the stability of the iron–sulfur clusters. This increase is noticeably more pronounced for Fe2S2 than for the other iron–sulfur clusters of different compositions, a result that correlates with the fact that in recent experiments of CO reaction with FemSm (m = 1–4), the Fe2S2CO product results as a prominent one.es
dc.format.mimetypeapplication/pdfes
dc.language.isoenges
dc.publisherAmerican Chemical Societyes
dc.rights.accessRightsinfo:eu-repo/semantics/openAccesses
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/*
dc.subject.classificationIrones
dc.subject.classificationMolecular structurees
dc.titleStructural and Electronic Rearrangements in Fe2S2, Fe3S4, and Fe4S4 Atomic Clusters under the Attack of NO, CO, and O2es
dc.typeinfo:eu-repo/semantics/articlees
dc.rights.holder© 2019 American Chemical Societyes
dc.identifier.doi10.1021/acs.jpca.9b08201es
dc.relation.publisherversionhttps://pubs.acs.org/doi/abs/10.1021/acs.jpca.9b08201es
dc.peerreviewedSIes
dc.description.projectJunta de Castilla y León (Ref. project VA124G18)es
dc.description.projectMinisterio de Economía, Industria y Competitividad (Project PGC2018-093745-B-I00) and FEDERes
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Internacional*
dc.type.hasVersioninfo:eu-repo/semantics/publishedVersiones
dc.subject.unesco22 Físicaes


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