Cubic assembly of a geometrically frustrated {Fe(12)} spin cluster

Graham K, Douglas FJ, Mathieson JS, Moggach SA, Schnack J, Murrie M (2011)
Dalton Transactions 40(45): 12271-12276.

Zeitschriftenaufsatz | Veröffentlicht | Englisch
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Graham, Kristoffer; Douglas, Fraser J.; Mathieson, Jennifer S.; Moggach, Stephen A.; Schnack, JürgenUniBi ; Murrie, Mark
Abstract / Bemerkung
We describe an S(4)-symmetric {Fe(12)} spin cluster [Fe(12)O(4)(OH)(2)(L)(4)(OAc)(8)][Cl](2) {H(4)L = (HOCH(2)CH(2))(2) NCH(2)CH(2)N(CH(2)CH(2)OH)(2)} where the iron(III) centres describe a squashed hexagonal antiprism. The clusters pack into a large cubic cell with circular cavities, lined by weak C-H center dot center dot center dot O interactions, and a unit cell volume of over 60 000 angstrom(3) containing large solvent accessible voids. The core of the cluster is stable in solution, as confirmed by electrospray mass spectrometry. The cluster possesses a non-trivial, frustrated S = 0 ground state, due to the presence of multiple competing antiferromagnetic interactions. The finite temperature Lanczos method has been employed to calculate the temperature dependent magnetic properties of an analogous dodecanuclear S(i) = 3/2 model spin system, in order to reduce the very large Hilbert space. Three archetypal models with two independent exchange coupling parameters have been employed that render a low temperature feature possible, as seen in the chi vs. T plot for the {Fe(12)} spin cluster.
Dalton Transactions
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Graham K, Douglas FJ, Mathieson JS, Moggach SA, Schnack J, Murrie M. Cubic assembly of a geometrically frustrated {Fe(12)} spin cluster. Dalton Transactions. 2011;40(45):12271-12276.
Graham, K., Douglas, F. J., Mathieson, J. S., Moggach, S. A., Schnack, J., & Murrie, M. (2011). Cubic assembly of a geometrically frustrated {Fe(12)} spin cluster. Dalton Transactions, 40(45), 12271-12276. doi:10.1039/c1dt10910c
Graham, K., Douglas, F. J., Mathieson, J. S., Moggach, S. A., Schnack, J., and Murrie, M. (2011). Cubic assembly of a geometrically frustrated {Fe(12)} spin cluster. Dalton Transactions 40, 12271-12276.
Graham, K., et al., 2011. Cubic assembly of a geometrically frustrated {Fe(12)} spin cluster. Dalton Transactions, 40(45), p 12271-12276.
K. Graham, et al., “Cubic assembly of a geometrically frustrated {Fe(12)} spin cluster”, Dalton Transactions, vol. 40, 2011, pp. 12271-12276.
Graham, K., Douglas, F.J., Mathieson, J.S., Moggach, S.A., Schnack, J., Murrie, M.: Cubic assembly of a geometrically frustrated {Fe(12)} spin cluster. Dalton Transactions. 40, 12271-12276 (2011).
Graham, Kristoffer, Douglas, Fraser J., Mathieson, Jennifer S., Moggach, Stephen A., Schnack, Jürgen, and Murrie, Mark. “Cubic assembly of a geometrically frustrated {Fe(12)} spin cluster”. Dalton Transactions 40.45 (2011): 12271-12276.

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