Effects of vibronic interaction in cyano-bridged clusters containing Mn(III) and Mn(II) ions

The effects of vibronic interaction in the formation of the barrier for magnetization reversal in the cyanide-based binuclear Mn(III)–CN–Mn(II) clusters containing octahedrally coordinated Mn(III) and Mn(II) ions were examined. Along with the orbitally dependent superexchange between the Mn(II) and Mn(III) ions the model includes an axial component of the crystal field, spin–orbit coupling and vibronic interaction operating within the ground 3 T 1 ( t 2 4 ) term of the low-spin Mn(III) ion. The vibronic coupling parameters for the Mn(III) ion in the octahedral surrounding of six carbon ions have been evaluated in the framework of the exchange charge model of the crystal field accounting for the exchange and covalence effects. The dominating role of the tetragonal vibrations for the 3T1 term of a single Mn(III) ion was demonstrated. The ability of the investigated complex to act as a Single-Molecule Magnet was analyzed as a function of both the temperature and the strength of vibronic coupling with the tetragonal vibrations. Very strong vibronic interaction strongly facilitates tunneling through the barrier, i.e., suppresses the barrier for magnetization reversal and prevents from long life time of magnetization.