Ab initio study on a chain model of the Cr-8 molecular magnet

We present a density-functional theory investigation of the electronic and magnetic properties of a linear chain model of the antiferromagnetic Cr-8 molecular ring. The chain model system is characterized by a smaller size of the simulation cell needed to perform the calculations, with respect to the one necessary for Cr-8. By the thorough comparison between the model complex and the Cr-8 ring, we prove that the chain model is reliable and mimics with good approximation the electronic and magnetic properties of Cr-8.