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.
Ab initio study on a chain model of the Cr-8 molecular magnet
Bellini V;Troiani F;Manghi F;Affronte M
2008
Abstract
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.File in questo prodotto:
Non ci sono file associati a questo prodotto.
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
