Cubic assembly of a geometrically frustrated {Fe12} spin cluster.

Kristoffer Graham; Fraser J. Douglas; Jennifer S. Mathieson; Stephen A. Moggach; Juergen Schnack; Mark. Murrie

doi:10.1039/c1dt10910c

Cubic assembly of a geometrically frustrated {Fe12} spin cluster.

Kristoffer Graham, Fraser J. Douglas, Jennifer S. Mathieson, Stephen A. Moggach, Juergen Schnack, Mark. Murrie

Research output: Contribution to journal › Article › peer-review

Abstract / Description of output

We describe an S4-sym. {Fe12} spin cluster [Fe12O4(OH)2(L)4(OAc)8][Cl]2 {H4L = (HOCH2CH2)2NCH2CH2N(CH2CH2OH)2} where the iron(iii) centers describe a squashed hexagonal antiprism. The clusters pack into a large cubic cell with circular cavities, lined by weak C-H···O interactions, and a unit cell vol. of over 60 000 Å3 contg. large solvent accessible voids. The core of the cluster is stable in soln., 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 temp. Lanczos method has been employed to calc. the temp. dependent magnetic properties of an analogous dodecanuclear Si = 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 temp. feature possible, as seen in the χ vs. T plot for the {Fe12} spin cluster. [on SciFinder(R)]

Original language	Undefined/Unknown
Pages (from-to)	12271-12276
Number of pages	6
Journal	Dalton Transactions
Volume	40
Issue number	45
DOIs	https://doi.org/10.1039/c1dt10910c
Publication status	Published - 2011

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title = "Cubic assembly of a geometrically frustrated {Fe12} spin cluster.",

abstract = "We describe an S4-sym. {Fe12} spin cluster [Fe12O4(OH)2(L)4(OAc)8][Cl]2 {H4L = (HOCH2CH2)2NCH2CH2N(CH2CH2OH)2} where the iron(iii) centers describe a squashed hexagonal antiprism. The clusters pack into a large cubic cell with circular cavities, lined by weak C-H···O interactions, and a unit cell vol. of over 60 000 {\AA}3 contg. large solvent accessible voids. The core of the cluster is stable in soln., 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 temp. Lanczos method has been employed to calc. the temp. dependent magnetic properties of an analogous dodecanuclear Si = 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 temp. feature possible, as seen in the χ vs. T plot for the {Fe12} spin cluster. [on SciFinder(R)]",

author = "Kristoffer Graham and Douglas, {Fraser J.} and Mathieson, {Jennifer S.} and Moggach, {Stephen A.} and Juergen Schnack and Mark. Murrie",

year = "2011",

doi = "10.1039/c1dt10910c",

language = "Undefined/Unknown",

volume = "40",

pages = "12271--12276",

journal = "Dalton Transactions",

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T1 - Cubic assembly of a geometrically frustrated {Fe12} spin cluster.

AU - Graham, Kristoffer

AU - Douglas, Fraser J.

AU - Mathieson, Jennifer S.

AU - Moggach, Stephen A.

AU - Schnack, Juergen

AU - Murrie, Mark.

PY - 2011

Y1 - 2011

N2 - We describe an S4-sym. {Fe12} spin cluster [Fe12O4(OH)2(L)4(OAc)8][Cl]2 {H4L = (HOCH2CH2)2NCH2CH2N(CH2CH2OH)2} where the iron(iii) centers describe a squashed hexagonal antiprism. The clusters pack into a large cubic cell with circular cavities, lined by weak C-H···O interactions, and a unit cell vol. of over 60 000 Å3 contg. large solvent accessible voids. The core of the cluster is stable in soln., 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 temp. Lanczos method has been employed to calc. the temp. dependent magnetic properties of an analogous dodecanuclear Si = 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 temp. feature possible, as seen in the χ vs. T plot for the {Fe12} spin cluster. [on SciFinder(R)]

AB - We describe an S4-sym. {Fe12} spin cluster [Fe12O4(OH)2(L)4(OAc)8][Cl]2 {H4L = (HOCH2CH2)2NCH2CH2N(CH2CH2OH)2} where the iron(iii) centers describe a squashed hexagonal antiprism. The clusters pack into a large cubic cell with circular cavities, lined by weak C-H···O interactions, and a unit cell vol. of over 60 000 Å3 contg. large solvent accessible voids. The core of the cluster is stable in soln., 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 temp. Lanczos method has been employed to calc. the temp. dependent magnetic properties of an analogous dodecanuclear Si = 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 temp. feature possible, as seen in the χ vs. T plot for the {Fe12} spin cluster. [on SciFinder(R)]

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U2 - 10.1039/c1dt10910c

DO - 10.1039/c1dt10910c

M3 - Article

SN - 1477-9226

VL - 40

SP - 12271

EP - 12276

JO - Dalton Transactions

JF - Dalton Transactions

IS - 45

ER -

Cubic assembly of a geometrically frustrated {Fe12} spin cluster.

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