Ab initio study on a chain model of the Cr8 molecular magnet

We present a density-functional theory investigation of the electronic and magnetic properties of a linear chain model of the antiferromagnetic Cr8 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 Cr8. By the thorough comparison between the model complex and the Cr8 ring, we prove that the chain model is reliable and mimics with good approximation the electronic and magnetic properties of Cr8.