High performance single-molecule magnets, Orbach or Raman relaxation suppression?

2020 ◽  
Vol 7 (13) ◽  
pp. 2478-2486 ◽  
Author(s):  
Alejandro Castro-Alvarez ◽  
Yolimar Gil ◽  
Leonel Llanos ◽  
Daniel Aravena
Keyword(s):  
Ab Initio ◽  
Single Molecule ◽  
High Performance ◽  
Blocking Temperature ◽  
Single Molecule Magnets

Relaxation mechanisms limiting the blocking temperature for high-performance single molecule magnets (SMMs) are investigated. Best SMMs are limited by the exponential regime. Current ab initio methods can yield accurate estimations for this limit.

scholarly journals Dysprosiacarboranes: A New Type of Organometallic Single-Molecule Magnets

2019 ◽  
Author(s):  
Peng-Bo Jin ◽  
Yuan-Qi Zhai ◽  
Ke-Xin Yu ◽  
Richard E. P. Winpenny ◽  
Yan-Zhen Zheng
Keyword(s):  
Single Molecule ◽  
Energy Barrier ◽  
High Performance ◽  
Blocking Temperature ◽  
Effective Energy ◽  
Single Molecule Magnets ◽  
Linear Complex ◽  
Substitution Pattern ◽  
New Type

Dicarbollide ion, nido-C<sub>2</sub>B<sub>9</sub>H<sub>11</sub><sup>2-</sup> is isoelectronic with cyclopentadienyl. Here we make dysprosiacarboranes, namely [(C<sub>2</sub>B<sub>9</sub>H<sub>11</sub>)<sub>2</sub>Ln(THF)<sub>2</sub>][Na(THF)<sub>5</sub>] (Ln = Dy, <b>1Dy</b>) and [(THF)<sub>3</sub>(μ-H)<sub>3</sub>Li]<sub>2</sub>[{η<sup>5</sup>-C<sub>6</sub>H<sub>4</sub>(CH<sub>2</sub>)<sub>2</sub>C<sub>2</sub>B<sub>9</sub>H<sub>9</sub>}Dy{η<sup>2</sup>:η<sup>5</sup>-C<sub>6</sub>H<sub>4</sub>(CH<sub>2</sub>)<sub>2</sub>C<sub>2</sub>B<sub>9</sub>H<sub>9</sub>}<sub>2</sub>Li] <b>3</b> and show that dicarbollide ligands impose strong magnetic axiality on the central Dy(III) ion. The effective energy barrier (Ueff) for loss of magnetisation can be varied by the substitution pattern on the dicarbollide. This is demonstrated by comparing complexes of nido-C<sub>2</sub>B<sub>9</sub>H<sub>11</sub><sup>2-</sup> and nido-[o-xylylene-C<sub>2</sub>B<sub>9</sub>H<sub>9</sub>]<sup>2-</sup> which show Ueff of 430(5) K and 804(7) K, respectively. The blocking temperature defined by the open hysteresis temperature of 3 reaches 6.8 K. Moreover, the linear complex [Dy(C<sub>2</sub>B<sub>9</sub>H<sub>11</sub>)<sub>2</sub>]<sup>-</sup> is predicted to have comparable SMM properties with linear [Dy(CpMe<sub>3</sub>)<sub>2</sub>]<sup>+</sup> complex. As such, carboranyl ligands and its derivatives may open a new type of organometallic ligands for high-performance SMM design. <br>

scholarly journals Dysprosiacarboranes: A New Type of Organometallic Single-Molecule Magnets

2019 ◽  
Author(s):  
Peng-Bo Jin ◽  
Yuan-Qi Zhai ◽  
Ke-Xin Yu ◽  
Richard E. P. Winpenny ◽  
Yan-Zhen Zheng
Keyword(s):  
Single Molecule ◽  
Energy Barrier ◽  
High Performance ◽  
Blocking Temperature ◽  
Effective Energy ◽  
Single Molecule Magnets ◽  
Linear Complex ◽  
Substitution Pattern ◽  
New Type

Dicarbollide ion, nido-C<sub>2</sub>B<sub>9</sub>H<sub>11</sub><sup>2-</sup> is isoelectronic with cyclopentadienyl. Here we make dysprosiacarboranes, namely [(C<sub>2</sub>B<sub>9</sub>H<sub>11</sub>)<sub>2</sub>Ln(THF)<sub>2</sub>][Na(THF)<sub>5</sub>] (Ln = Dy, <b>1Dy</b>) and [(THF)<sub>3</sub>(μ-H)<sub>3</sub>Li]<sub>2</sub>[{η<sup>5</sup>-C<sub>6</sub>H<sub>4</sub>(CH<sub>2</sub>)<sub>2</sub>C<sub>2</sub>B<sub>9</sub>H<sub>9</sub>}Dy{η<sup>2</sup>:η<sup>5</sup>-C<sub>6</sub>H<sub>4</sub>(CH<sub>2</sub>)<sub>2</sub>C<sub>2</sub>B<sub>9</sub>H<sub>9</sub>}<sub>2</sub>Li] <b>3</b> and show that dicarbollide ligands impose strong magnetic axiality on the central Dy(III) ion. The effective energy barrier (Ueff) for loss of magnetisation can be varied by the substitution pattern on the dicarbollide. This is demonstrated by comparing complexes of nido-C<sub>2</sub>B<sub>9</sub>H<sub>11</sub><sup>2-</sup> and nido-[o-xylylene-C<sub>2</sub>B<sub>9</sub>H<sub>9</sub>]<sup>2-</sup> which show Ueff of 430(5) K and 804(7) K, respectively. The blocking temperature defined by the open hysteresis temperature of 3 reaches 6.8 K. Moreover, the linear complex [Dy(C<sub>2</sub>B<sub>9</sub>H<sub>11</sub>)<sub>2</sub>]<sup>-</sup> is predicted to have comparable SMM properties with linear [Dy(CpMe<sub>3</sub>)<sub>2</sub>]<sup>+</sup> complex. As such, carboranyl ligands and its derivatives may open a new type of organometallic ligands for high-performance SMM design. <br>

Correlating Blocking Temperatures in Single Molecule Magnets with Raman Relaxation

2018 ◽  
Author(s):  
Marcus J. Giansiracusa ◽  
Andreas Kostopoulos ◽  
George F. S. Whitehead ◽  
David Collison ◽  
Floriana Tuna ◽  
...  
Keyword(s):  
Relaxation Time ◽  
Single Molecule ◽  
Energy Barrier ◽  
Thermal Relaxation ◽  
Relaxation Mechanism ◽  
Blocking Temperature ◽  
Single Molecule Magnets ◽  
Single Molecule Magnet ◽  
Key Parameter

We report a six coordinate DyIII single-molecule magnet<br>(SMM) with an energy barrier of 1110 K for thermal relaxation of<br>magnetization. The sample shows no retention of magnetization<br>even at 2 K and this led us to find a good correlation between the<br>blocking temperature and the Raman relaxation regime for SMMs.<br>The key parameter is the relaxation time (𝜏<sub>switch</sub>) at the point where<br>the Raman relaxation mechanism becomes more important than<br>Orbach.

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.

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...

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

scholarly journals A supramolecular chain of dimeric Dy single molecule magnets decorated with azobenzene ligands

2019 ◽  
Vol 48 (42) ◽  
pp. 16053-16061 ◽  
Author(s):  
Gang Huang ◽  
Xiaohui Yi ◽  
Frederic Gendron ◽  
Boris Le Guennic ◽  
Thierry Guizouarn ◽  
...  
Keyword(s):  
Optical Properties ◽  
Ab Initio ◽  
Single Molecule ◽  
Single Molecule Magnets ◽  
Supramolecular Chain

DyIII dimers decorated with photo-isomerizable azobenzene ligands behave as single-molecule magnets and self-organize into a supramolecular chain. Ab initio calculations, magnetic and optical properties are reported.

scholarly journals Slow Relaxation of the Magnetization in Bis-Decorated Chiral Helicene-Based Coordination Complexes of Lanthanides

2018 ◽  
Vol 4 (3) ◽  
pp. 39 ◽  
Author(s):  
Jessica Flores Gonzalez ◽  
Vincent Montigaud ◽  
Nidal Saleh ◽  
Olivier Cador ◽  
Jeanne Crassous ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Single Molecule ◽  
Crystalline Phase ◽  
Coordination Complexes ◽  
Slow Relaxation ◽  
Single Molecule Magnets ◽  
Racemic Form

The complexes [Ln2(hfac)6(L)]·nC6H14 (Ln = Dy (1) n = 0, Yb (2) n = 1) with the L chiral 3,14-di-(2-pyridyl)-4,13-diaza[6]helicene ligand (hfac− = 1,1,1,5,5,5-hexafluoroacetylacetonate) have been synthesized in their racemic form and structurally and magnetically characterized. Both complexes behave as field-induced single molecule magnets in the crystalline phase. These magnetic properties were rationalized by ab initio calculations.

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