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We report results, based on DFT-GGA calculations, that shed light on how NO, CO and O2 interact with Fe2S2, Fe3S4 and Fe4S4 clusters, and how they modify their structural and elec- tronic 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 elec- tronic structure and related properties. In contrast, dissociative chemisorption of O2 results 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 Fe2 S2 than for the other iron-sulfur clusters of different composition, 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.
This article was published in the following journal.
Name: The journal of physical chemistry. A
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