Understanding Magneto‐Structural Correlations Toward Design of Molecular Magnets

Zhu, Zhuo; Li, Guoling; Huang, You‐Gui

doi:10.1002/9783527831753.ch13

Cited by 6 publications

(4 citation statements)

References 143 publications

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“…Despite witnessing tremendous progress in the synthesis, design and experimental characterization of SMMs , (see also refs and ), their technological application is still beyond reach. Moreover, the detailed picture representing the magnetostructural correlations underlying MA and related dynamics is still not fully clear.…”

Section: Critical Theoretical Aspectsmentioning

confidence: 99%

Single-Ion Magnets with Giant Magnetic Anisotropy and Zero-Field Splitting

Georgiev

Chamati

2022

ACS Omega

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The design of mononuclear molecular nanomagnets exhibiting a huge energy barrier to the reversal of magnetization have seen a surge of interest during the last few decades due to their potential technological applications. More specifically, singleion magnets are peculiarly attractive by virtue of their rich quantum behavior and distinct fine structure. These are viable candidates for implementation as single-molecule high-density information storage devices and other applications in future quantum technologies. The present review presents the comprehensive state of the art in the topic of single-ion magnets possessing an eminent magnetization-reversal barrier, very slow magnetic relaxation and high blocking temperature. We turn our attention to the achievements in the synthesis of 3d and 4f single-ion magnets during the last two decades and discuss the observed magnetostructural properties underlying the anisotropy behavior and the ensuing remanence. Furthermore, we highlight the fundamental theoretical aspects to shed light on the complex behavior of these nanosized magnetic entities. In particular, we focus on key notions, such as zero-field splitting, anisotropy energy and quantum tunneling of the magnetization and their interdependence.

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Section: Critical Theoretical Aspectsmentioning

confidence: 99%

Single-Ion Magnets with Giant Magnetic Anisotropy and Zero-Field Splitting

Georgiev

Chamati

2022

ACS Omega

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“…The magnetic properties of transition-metal-based molecular and single-ion magnets are tightly related to the local coordination of metal ions. In general, the CF environment shaped by the bond lengths, type of ligands, coordination number, and geometric symmetry is the main precursor to a particular fine structure related to the ground state (FSG) resulting from the spin–orbit (SO) coupling. ,− There exists, however, an additional characteristic behind the distinct magnetic behavior among the metal ions belonging to the same row of the periodic system of elements, that is, the extent of valence subshell occupancy influencing quantitatively the effect of CF and SO coupling on the fine structure (FS) due to Pauli’s principle. In that respect, the high-spin 3d 8 coordination complexes and their ensuing polynuclear nanomagnets − are of particular interest, since at a given coordination, they tend to show an unusual magnetic anisotropy (MA).…”

Section: Introductionmentioning

confidence: 99%

Magnetic Behavior of Trigonal (Bi-)pyramidal 3d⁸ Mononuclear Nanomagnets: The Case of [Ni(MDABCO)₂Cl₃]ClO₄

Georgiev

Chamati

2023

ACS Omega

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This paper attempts to shed light on the origin of the magnetic behavior specific to trigonal bi-and pyramidal 3d 8 mono-and polynuclear nanomagnets. The focus lies on entirely unraveling the system's intrinsic microscopic mechanisms and fundamental quantum mechanical relations governing the underlying electron dynamics. To this end, we develop a self-consistent approach to characterize, in great detail, all electron correlations and the ensuing fine structure of the energy spectra of a broad class of 3d 8 systems. The mathematical framework is based on the multiconfigurational self-consistent field method and is devised to account for prospective quantum mechanical constraints that may confine the electron orbital dynamics while preserving the properties of all measurable quantities. We successfully characterize the experimentally observed magnetic anisotropy properties of a slightly distorted trigonal bipyramidal Ni 2+ coordination complex, demonstrating that such compounds do not exhibit intrinsic huge zero-field splitting and inherent giant magnetic anisotropy. We reproduce qualitatively and quantitatively the behavior of the low-field magnetic susceptibility, magnetization, low-, and high-field electron paramagnetic resonance spectroscopy measurements and provide an in-depth analysis of the obtained results.

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“…Transition metals are among the most reliable and abundant elements for the synthesis of viable mono-and polynuclear molecule nanomagnets [12][13][14][15][16][17][18][19][20][21]. As one of the first three members in the first row of transition metals with less than a half-filled 3d subshell, the vanadium ion stands as a prospective candidate for the design of cheap, chemically stable, high-spin paramagnetic luminophore single-ion magnets [22,23] with the potential to pave the road to the application of all optically addressable molecular nanomagnets as units of future semiclassical information devices.…”

Section: Introductionmentioning

confidence: 99%

A Self-Consistent Exact Diagonalization Approach to the Ground State Magnetic Properties of the Meridional [V(ddpd)2]3+ Complex

Georgiev,

Baronian,

Chamati

2023

Inorganics

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The present paper presents a thorough study of the ground state magnetic properties of the spin-one mononuclear nanomagnet mer-[V(ddpd)2][PF6]3, with the V3+ center exhibiting a distorted octahedral coordination. The theoretical analysis is based on a multiconfigurational, self-consistent approach that effectively parametrizes the total energy spectrum of the considered coordination complex via exact diagonalization. We provide a comprehensive discussion for the obtained zero-field and field-dependent fine structure of the ground state along with the ensuing crystal field splitting of the 3d orbitals. Furthermore, we report the results for the low-field susceptibility, magnetization and the corresponding reversal dynamics, finding good agreement with the experimental data reported in the literature. The calculations show considerable zero-field splitting and strong field-dependent orbital unquenching underlying the occurrence of a field-induced full profile magnetization reversal barrier.

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Understanding Magneto‐Structural Correlations Toward Design of Molecular Magnets

Cited by 6 publications

References 143 publications

Single-Ion Magnets with Giant Magnetic Anisotropy and Zero-Field Splitting

Single-Ion Magnets with Giant Magnetic Anisotropy and Zero-Field Splitting

Magnetic Behavior of Trigonal (Bi-)pyramidal 3d⁸ Mononuclear Nanomagnets: The Case of [Ni(MDABCO)₂Cl₃]ClO₄

A Self-Consistent Exact Diagonalization Approach to the Ground State Magnetic Properties of the Meridional [V(ddpd)2]3+ Complex

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Understanding Magneto‐Structural Correlations Toward Design of Molecular Magnets

Cited by 6 publications

References 143 publications

Single-Ion Magnets with Giant Magnetic Anisotropy and Zero-Field Splitting

Single-Ion Magnets with Giant Magnetic Anisotropy and Zero-Field Splitting

Magnetic Behavior of Trigonal (Bi-)pyramidal 3d8 Mononuclear Nanomagnets: The Case of [Ni(MDABCO)2Cl3]ClO4

A Self-Consistent Exact Diagonalization Approach to the Ground State Magnetic Properties of the Meridional [V(ddpd)2]3+ Complex

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Magnetic Behavior of Trigonal (Bi-)pyramidal 3d⁸ Mononuclear Nanomagnets: The Case of [Ni(MDABCO)₂Cl₃]ClO₄