Magnetic interactions in a Cu-containing heterospin polymer

摘要: The electronic structure of Cu hexafluoroacetylacetonate, crystallized with a stable nitronyl nitroxide radical [V.I. Ovcharenko, K.Y. Maryunina, S.V. Fokin, et al., Russ. Chem. Bull. 53 2406 (2004)], is calculated from first principles within the density functional theory using SIESTA method, in two magnetic configurations reflecting parallel or antiparallel settings S=1/2 spins Cu(II) ions to those organic radicals. For given (high-temperature) crystal structure, interaction found be predominantly antiferromagnetic, and its magnitude estimated 67cm−1. This preference discussed terms properties (densities states, molecular orbitals).