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Title: Estudo de magnetos moleculares através de cálculos de primeiros princípios
Keywords: Acoplamento magnético;  Silicato de cobre;  Teoria funcional de densidade
Issue Date: 1-Feb-2011
Abstract: In this work we use first principles calculations based on density functional theory (DFT) to investigate the energy stability and the magnetic of chemical compounds. We studied the transition metal complexes with nitronyl nitroxide radical M(II) P[htfac)2(NITpPy)2] [M = Co, Mn] and M(NITmPy)2(DMSO)2] [M = Cu, Ni, Co], as well as the copper silicate Na2Cu5(Si2O7)2. By calculating the total energy, we determine the equilibrium configuration for the five metal complexes and the values of coupling constants. Moreover, we obtained their magnetization density distributions, fundamental for understanding the mechanisms of magnetic coupling in this type of system. For the copper silicate, whose magnetic properties are responsible for alternate chains of dimers and trimers, we calculate the total energy of the 32 possible configurations and determine the ground state and magnetic coupling constants.
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