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Issue 30, 2009
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Electronic structure and magnetic properties of a trigonal prismatic CuII6 cluster

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Abstract

A combination of detailed magnetisation studies and electronic-structure analysis using broken-symmetry DFT is used to explore the electronic structure of a trigonal prismatic CuII6 cluster. The presence of six paramagnetic metal centres with S = 1/2 gives rise to a maximum multiplicity of S = 3 and a total of 31 broken-symmetry states with MS < 3. Computed differences in energy between the high-spin and broken-symmetry states are expressed in terms of the 15 distinct Heisenberg exchange coupling parameters, Jij, and the equations are solved by a least-squares fitting procedure. By inspection of the errors introduced by progressive symmetrisation of the Hamiltonian to reduce the number of independent Jij, we arrive at a minimal model containing only four distinct Jij (three intra- and one inter-triangular). The computed values then guide the fitting of the magnetisation data. The computed trends in Jij can only be reproduced when antisymmetric exchange is included in the model Hamiltonian. The use of this Hamiltonian provides a reasonable description of the magnetic behaviour at all temperatures and fields. If a simpler isotropic model Hamiltonian is used instead, the best fit values of Jij are compromised by the need to fit the low-temperature region where antisymmetric exchange dominates the shape of the curve.

Graphical abstract: Electronic structure and magnetic properties of a trigonal prismatic CuII6 cluster

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Publication details

The article was received on 17 Apr 2009, accepted on 17 Jun 2009 and first published on 26 Jun 2009


Article type: Paper
DOI: 10.1039/B907805C
Citation: Dalton Trans., 2009, 5924-5932
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    Electronic structure and magnetic properties of a trigonal prismatic CuII6 cluster

    E. M. Zueva, M. M. Petrova, R. Herchel, Z. Trávníček, R. G. Raptis, L. Mathivathanan and J. E. McGrady, Dalton Trans., 2009, 5924
    DOI: 10.1039/B907805C

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