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Theoretical Understanding of Anisotropy in Molecular Nanomagnets

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Molecular Nanomagnets and Related Phenomena

Part of the book series: Structure and Bonding ((STRUCTURE,volume 164))

Abstract

The study of magnetic anisotropy in metal complexes is at the forefront of current molecular magnetism research because it represents the key property for potential application of molecular materials in spintronics, memory storage, and quantum computing. The anisotropy adds an order of complexity to magnetic properties of complexes, requiring more refined experimental techniques and the use of theoretical tools, especially, of new ab initio approaches for their description. In this review, we discuss the physical reasons for magnetic anisotropy and the mechanisms of its appearance in different metal complexes. Differences in the manifestation of magnetic anisotropy between complexes with weak and strong spin–orbit coupling as well as between single-ion and polynuclear compounds will be emphasized.

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Abbreviations

ac:

Alternative current

Ac:

Acetyl

BS-DFT:

Broken-symmetry DFT

CASPT2:

Complete active space second-order perturbation theory

CASSCF:

Complete active space self-consistent field

COT:

Cyclooctatetraene

CPT:

Capped trigonal prisms

Cr2Dy 2 :

[CrIII 2DyIII 2(OMe)2(O2CPh)4(mdea)2(NO3)2]

DFT:

Density functional theory

Dy2 :

[Dy2(ovph)2Cl2(MeOH)3]

Fe8 :

[Fe8O2(OH)12(tacn)6]8+

H2ovph:

Pyridine-2-carboxylic acid [(2-hydroxy-3-methoxyphenyl)methylene] hydrazide

ITO:

Irreducible tensor operator

KD:

Kramers doublet

L:

N,N′,N″-Tris(2-hydroxy-3-methoxybenzylidene)-2-(aminomethyl)-2-methyl-1,3-propanediamine

Ln:

Lanthanide

mdeaH2 :

N-Methyldiethanolamine

Me:

Methyl

Mn12ac:

[Mn12O12(CH3COO)16(H2O)4]

Pc:

Phthalocyanine

Ph:

Phenyl

QTM:

Quantum tunneling of magnetization

R:

Radical

RASSI-SO:

Restricted active space state interaction for spin–orbit coupling

SCM:

Single-chain magnet

SIM:

Single-ion magnet

SMM:

Single-molecule magnet

tacn:

1,4,7-Triazacyclononane

TM:

Transition metal

ZFS:

Zero-field splitting

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Acknowledgments

I would like to thank Dr. Liviu Ungur for the long-term collaboration on the theoretical description of magnetic anisotropy in molecular nanomagnets and Veaceslav Vieru for technical assistance. This work was supported by Methusalem and INPAC grants at KU Leuven and by FWO grants of Flemish Science Foundation.

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  1. Theory of Nanomaterials Group, KU Leuven, Leuven, Belgium

    Liviu F. Chibotaru

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Correspondence to Liviu F. Chibotaru .

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  1. Coll. of Chemistry and Molecular Eng., Peking University, Beijing, China

    Song Gao

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Chibotaru, L.F. (2014). Theoretical Understanding of Anisotropy in Molecular Nanomagnets. In: Gao, S. (eds) Molecular Nanomagnets and Related Phenomena. Structure and Bonding, vol 164. Springer, Berlin, Heidelberg. https://doi.org/10.1007/430_2014_171

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