Magnetic interactions in Cu - containing heterospin polymer
نویسندگان
چکیده
The electronic structure of Cu hexafluoroacetylacetonate, crystallized with a stable nitronyl nitrox-ide radical [Ovcharenko et al., Russ. Chem. Bull. 53, 2406 (2004)], is calculated from first principles within the density functional theory using the SIESTA method, in two magnetic configurations reflecting parallel or antiparallel setting of S = 1/2 spins of Cu(II) ions to those of organic radicals. For a given (high-temperature) crystal structure, the interaction is found to be predominanty anti-ferromagnetic, and its magnitude estimated to be 67 cm −1. This preference is discussed in terms of calculated electronic properties (densities of states, molecular orbitals).
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