Informatics and magnetic behavior of [Fe6S6]3+ superclusters

Theoretical study on informational and magnetic behavior of a trivalent iron ion in the iron–sulfur supercluster with six Fe centers was performed based on Heisenberg exchange and double exchange (delocalisation) model. The three-valent supercluster can be modeled by three Fe(III) and three Fe(II) ions arranged within an experimental structure of prismane. Energy spectrum of the system has been calculated numerically, depending on the Heisenberg exchange Ji and double exchange b parameters. Such knowledge allows us to obtain an entropy function of the considered supercluster that makes possible effective analysis from the informatics point of view. Values of von Neumann entropy and total spin energy have been calculated for the case of fully antiferromagnetic as well as partially ferromagnetic spin interactions. On the ground of the theoretical studies, possible interpretations of available experimental EPR data for the (Et4N)3Fe6S6Cl6CH3Cl compound are proposed.