Electronic, magnetic, and vibrational properties of the molecular magnet Mn4 monomer and dimer
Abstract
A new type of the single-molecule magnet [Mn4 O3 Cl4 (O2 CEt)3(py)3] forms dimers. Recent magnetic hysteresis measurements on this single-molecular magnet revealed interesting phenomena: an absence of quantum tunneling at zero magnetic field and tunneling before magnetic field reversal. This is attributed to a significant antiferromagnetic exchange interaction between different monomers. To investigate this system, we calculate the electronic structure, magnetic properties, intramolecular and intermolecular exchange interactions using density-functional theory within the generalized-gradient approximation. Our calculations agree with experiment. We also calculate vibrational infrared absorption and Raman scattering intensities for the monomer which can be tested experimentally.
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