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.
Ab initio study on a chain model of the Cr8 molecular magnet / D. M., Tomecka; V., Bellini; F., Troiani; Manghi, Franca; G., Kamieniarz; Affronte, Marco. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - STAMPA. - 77:22(2008), pp. 224401-1-224401-7. [10.1103/PhysRevB.77.224401]
Ab initio study on a chain model of the Cr8 molecular magnet
MANGHI, Franca;AFFRONTE, Marco
2008
Abstract
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.
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