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Crystals 2016, 6(4), 39;

High-Spin Chains and Crowns from Double-Exchange Mechanism

Laboratoire de Chimie et Physique Quantiques, UMR5626, IRSAMC, Université de Toulouse 3, Paul Sabatier, 118 Route de Narbonne, 31062 Toulouse Cedex, France
Author to whom correspondence should be addressed.
Academic Editors: Martin T. Lemaire and Helmut Cölfen
Received: 5 December 2015 / Revised: 23 March 2016 / Accepted: 28 March 2016 / Published: 6 April 2016
(This article belongs to the Special Issue High Spin Molecules)
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This article addresses the question of the possibility of obtaining high-spin chains and crowns of magnetic units s = 1 from doped (by a hole) antiferromagnetic architectures. It aims at determining the range of values of the double-exchange model interactions for which these molecules exhibit a high-spin ground state. Several chains and crowns of sizes varying between three to seven magnetic sites have been studied using a refined double-exchange model. It is shown that, for physical values of the parameters, linear chains of three, four and five sites are likely to adopt the highest spin state. For chains of six sites, small values of magnetic couplings are needed to get the highest spin, but it would be easy to get an S = 3/2 ground state. For systems of seven (or slightly more) sites, the highest spin state becomes non accessible but S = 5/2 states are likely to be obtained. Surprisingly, the physics of crowns is substantially different. The same trends are observed for even-number systems but with a larger double-exchange regime. At variance, odd-number systems do not exhibit a double-exchange mechanism for low values of the magnetic couplings. These observations are rationalized from an analysis of the computed spectra and wave functions. View Full-Text
Keywords: high-spin molecule; double-exchange phenomenon; model Hamiltonian; theoretical chemistry high-spin molecule; double-exchange phenomenon; model Hamiltonian; theoretical chemistry

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Chilkuri, V.G.; Suaud, N.; Guihéry, N. High-Spin Chains and Crowns from Double-Exchange Mechanism. Crystals 2016, 6, 39.

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