Ab initio studies on the stability, magnetic property and electronic structure of the molecule-based magnet: [Mn2(dpp)2(H2O)2Cl4] ⋅ 2H2O,dpp=2,3-bis(2-paridyl) pyrazine

In order to study the stability and the magnetic properties of the molecule-based magnetic compound [Mn2(dpp)2(H2O)2Cl4]⋅2H2O,dpp=2, 3-bis(2-pyridyl) pyrazine, we employ the full potential linearized augmented plane-wave method within the generalized gradient approximation (GGA) to calculate the total energy, the magnetic moments and the electronic structure for the title compound. The calculations reveal that the compound [Mn2(dpp)2(H2O)2Cl4]⋅2H2O,dpp=2,3-bis(2-pyridyl) pyrazine has stable ferromagnetic ground state, and the spin magnetic moment per molecule is about 9.8 μ B , which mainly comes from the Mn. There exists a dominant intra-molecule ferromagnetic interaction through the double chloro-bridge between Mn2+ ions. The total density of states show this compound is a semiconductor. The computation is in agreement with the experiment.