scholarly journals Covalency and magnetic anisotropy in lanthanide single molecule magnets: the DyDOTA archetype

2019 ◽  
Vol 10 (30) ◽  
pp. 7233-7245 ◽  
Author(s):  
Matteo Briganti ◽  
Guglielmo Fernandez Garcia ◽  
Julie Jung ◽  
Roberta Sessoli ◽  
Boris Le Guennic ◽  
...  
Keyword(s):  
Magnetic Anisotropy ◽  
Ab Initio ◽  
Single Molecule ◽  
Easy Axis ◽  
Single Molecule Magnets ◽  
Covalent Contribution

The unexpected covalent contribution in the DOTADy-OH2 bond revealed by ab initio calculations of the easy axis of magnetization through simple H2O rotations.

Magnetic anisotropy on demand exploiting high-pressure as remote control: an ab initio proof-of-concept

2021 ◽  
Author(s):  
Matteo Briganti ◽  
Federico Totti
Keyword(s):  
High Pressure ◽  
High Temperature ◽  
Remote Control ◽  
Magnetic Anisotropy ◽  
Ab Initio ◽  
Single Molecule ◽  
Boiling Temperature ◽  
Proof Of Concept ◽  
Single Molecule Magnets ◽  
On Demand

Lanthanide based single molecule magnets have recently become very promising systems for creating single molecule device working at high temperature (nitrogen boiling temperature). However, the variation of direction of the...

Analysis of the electrostatics in DyIII single-molecule magnets: the case study of Dy(Murex)3

2015 ◽  
Vol 44 (41) ◽  
pp. 18270-18275 ◽  
Author(s):  
J. Jung ◽  
X. Yi ◽  
G. Huang ◽  
G. Calvez ◽  
C. Daiguebonne ◽  
...  
Keyword(s):  
Magnetic Anisotropy ◽  
Ab Initio ◽  
Single Molecule ◽  
Site Symmetry ◽  
Molecular Symmetry ◽  
Predominant Role ◽  
Single Molecule Magnets ◽  
Single Molecule Magnet

A DyIII-based single-molecule magnet is reported. Ab initio calculations highlight that molecular symmetry plays a predominant role over site symmetry in determining the shape and orientation of DyIII magnetic anisotropy.

Interchange between coordinated and lattice solvents generates the highest energy barrier within nine-coordinated DyIII single molecule magnets

2017 ◽  
Vol 46 (34) ◽  
pp. 11159-11165 ◽  
Author(s):  
Lin Sun ◽  
Sheng Zhang ◽  
Zhijie Jiang ◽  
Qi Yang ◽  
Sanping Chen ◽  
...  
Keyword(s):  
Magnetic Anisotropy ◽  
Single Molecule ◽  
Energy Barrier ◽  
Easy Axis ◽  
Single Molecule Magnets

It is crucial to promote axiality to enhance easy-axis magnetic anisotropy.

Structural Design of Easy-Axis Magnetic Anisotropy and Determination of Anisotropic Parameters of LnIIICuII Single-Molecule Magnets

2010 ◽  
Vol 17 (1) ◽  
pp. 196-205 ◽  
Author(s):  
Takashi Kajiwara ◽  
Motohiro Nakano ◽  
Kohei Takahashi ◽  
Shinya Takaishi ◽  
Masahiro Yamashita
Keyword(s):  
Magnetic Anisotropy ◽  
Single Molecule ◽  
Structural Design ◽  
Easy Axis ◽  
Single Molecule Magnets

Regulating the magnetic dynamics of mononuclear β-diketone Dy(iii) single-molecule magnets through the substitution effect on capping N-donor coligands

2021 ◽  
Vol 50 (6) ◽  
pp. 2102-2111
Author(s):  
Jing Xi ◽  
Xiufang Ma ◽  
Peipei Cen ◽  
Yuewei Wu ◽  
Yi-Quan Zhang ◽  
...  
Keyword(s):  
Ab Initio ◽  
Single Molecule ◽  
Substitution Effect ◽  
Single Molecule Magnets ◽  
Magnetic Dynamics ◽  
Magnetic Investigation

Substituent change modulates the coordination symmetries and magnetic dynamics of five mononuclear β-diketonate-Dy(iii) complexes with capping N-donor coligands, which is studied by the combination of magnetic investigation and ab initio calculation.

Enhanced energy barriers triggered by magnetic anisotropy modulation via tuning the functional groups on the bridging ligands in Dy2 single-molecule magnets

2018 ◽  
Vol 47 (42) ◽  
pp. 15197-15205 ◽  
Author(s):  
Yaru Qin ◽  
Yu Jing ◽  
Yu Ge ◽  
Wei Liu ◽  
Yahong Li ◽  
...  
Keyword(s):  
Magnetic Anisotropy ◽  
Functional Groups ◽  
Single Molecule ◽  
Energy Barrier ◽  
Energy Barriers ◽  
Single Molecule Magnets ◽  
Bridging Ligands

Two dinuclear dysprosium complexes of 1 and 2 have been synthesized and both of them exhibit SMM behavior. The energy barrier is enhanced ca. 35 K by elaborately tuning the backbones of the ligands.

scholarly journals Multireference Ab Initio Studies of Magnetic Properties of Terbium-Based Single-Molecule Magnets

2019 ◽  
Vol 123 (32) ◽  
pp. 6996-7006 ◽  
Author(s):  
Ryan Pederson ◽  
Aleksander L. Wysocki ◽  
Nicholas Mayhall ◽  
Kyungwha Park
Keyword(s):  
Magnetic Properties ◽  
Ab Initio ◽  
Single Molecule ◽  
Single Molecule Magnets

Magneto-Structural Correlations in a Series of Pseudotetrahedral [CoII(XR)4]2– Single Molecule Magnets: An ab Initio Ligand Field Study

2015 ◽  
Vol 54 (20) ◽  
pp. 9948-9961 ◽  
Author(s):  
Elizaveta A. Suturina ◽  
Dimitrios Maganas ◽  
Eckhard Bill ◽  
Mihail Atanasov ◽  
Frank Neese
Keyword(s):  
Ab Initio ◽  
Field Study ◽  
Single Molecule ◽  
Ligand Field ◽  
Single Molecule Magnets
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