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Peer-reviewed
Thermal and Magnetic Properties of [Fe₈S₈]²⁺ Supercluster as Nitrogenase Protein Core
Theoretical investigation of magnetic and thermal properties of [Fe₈S₈]2+ supercluster, as a core of nitrogenase's protein, has been performed based on the generalized Heisenberg model which includes a double exchange interaction. The supercluster's geometry is modeled as a triple cubane. Energy levels as a function of Heisenberg exchange and double-exchange interactions have been calculated numerically by means of specifically written program. The knowledge of energy spectrum parameterized in terms of the total spin of the whole cluster or the partial spin of the cluster allows to determine the lowest spin state of the supercluster as S = 0 or S = 6 depending on parameters of the model. The heat capacity and the magnetic susceptibility have been calculated as a function of temperature. These results can be compared to the existing experimental data for proteins and enzymes possessing cluster [Fe₈S₈]2+ as an active center.
Article, 2014