Computational studies of the electron structure of the ligand-surrounded cluster (IMAGE)

Science China Press

Computational studies of the electron structure of the ligand-surrounded cluster

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Computational studies indicate that the interstitial iron interacts with the peripheral irons through multi-center iron-iron bonding, while the peripheral irons interact with each other via ferromagnetic coupling. It is also revealed that the surrounding ligands further stabilized the [Fe@Fe12] cluster through Fe-S coordination and W-Fe bonding.

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