Metallic core [Ni6IICrIII] as an example of centered heterometallic rings displaying quantum effects

The molecular complex containing the bimetallic core Ni6Cr representing the centered ring geometry as well as its frustrated analogue are numerically simulated using the phenomenological and DFT approach. Within the anisotropic Heisenberg model, the magnetic properties observed are quantitatively explained. In the isotropic limit and the spin frustration switched on via antiferromagnetic interactions between the local s=1 spin carriers, the sequence of the ground states determined by the total spin S is obtained in agreement with the fundamental Lieb–Mattis theorem. It is also demonstrated that the temperature dependence of the susceptibility product χT with characteristic minimum and maximum is not only a signature of competition between the ferro- and antiferro-magnetic interaction but also a symptom of the spin frustration phenomenon.