Ab Initio Prediction of Tunneling Relaxation Times and Effective Demagnetization Barriers in Kramers Lanthanide Single-Molecule Magnets

2018 ◽  
Vol 9 (18) ◽  
pp. 5327-5333 ◽  
Author(s):  
Daniel Aravena
Keyword(s):  
Ab Initio ◽  
Single Molecule ◽  
Relaxation Times ◽  
Single Molecule Magnets ◽  
Ab Initio Prediction

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 Leveraging Surface Siloxide Electronics to Enhance Relaxation Properties of a Single-Molecule Magnet

2020 ◽  
Author(s):  
Maciej Korzynski ◽  
Zachariah Berkson ◽  
Boris Le Guennic ◽  
Olivier Cador ◽  
Christophe Copéret
Keyword(s):  
Single Molecule ◽  
Relaxation Times ◽  
Device Fabrication ◽  
Information Storage ◽  
Commercial Application ◽  
Surface Immobilization ◽  
Single Molecule Magnets ◽  
Magnetization Relaxation ◽  
Surface Deposition ◽  
Magnitude Increase

Single-molecule magnets (SMMs) hold promise for unmatched information storage density as well as applications in quantum computing and spintronics. To date, the most successful SMMs are organometallic lanthanide complexes. However, their surface immobilization, one of the requirements for device fabrication and commercial application, remains challenging due to sensitivity of magnetic properties to small changes in the electronic structure of the parent SMM. Thus, finding controlled approaches to SMM surface deposition is a timely challenge. In this contribution we apply the concept of isolobality to identify siloxides present at the surface of partially dehydroxylated silica as a suitable replacement for archetypal ligand architectures in organometallic SMMs. We demonstrate theoretically and experimentally that isolated siloxide anchorages not only enable successful immobilization, but also lead to two-orders-of-magnitude increase in magnetization relaxation times and provide magnetic site dilution.

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.

scholarly journals Ab Initio Prediction of High-Temperature Magnetic Relaxation Rates in Single-Molecule Magnets

2021 ◽  
Author(s):  
Daniel Reta ◽  
Jon G. C. Kragskow ◽  
Nicholas Chilton
Keyword(s):  
High Temperature ◽  
Ab Initio ◽  
Single Molecule ◽  
Magnetic Relaxation ◽  
Quantitative Prediction ◽  
Relaxation Dynamics ◽  
Efficient Design ◽  
Relaxation Rates ◽  
Design Strategies ◽  
Single Molecule Magnets

<p>Organometallic molecules based on [Dy(Cp<sup>R</sup>)<sub>2</sub>]<sup>+</sup> cations have emerged as clear front-runners in the search for high-temperature single-molecule magnets. However, despite a growing family of structurally-similar molecules, these molecules show significant variations in their magnetic properties, demonstrating the importance of understanding magneto-structural relationships towards developing more efficient design strategies. Here we refine our <i>ab initio</i> spin dynamics methodology and show that it is capable of quantitative prediction of relative relaxation rates in the Orbach region. Applying it to all reported [Dy(Cp<sup>R</sup>)<sub>2</sub>]<sup>+</sup> cations allows us to tease out differences in their relaxation dynamics, highlighting that the main discriminant is the magnitude of the crystal field splitting. We subsequently employ the method to predict relaxation rates for a series of hypothetical organometallic sandwich compounds, revealing an upper limit to the effective barrier to magnetic relaxation of around 2200 K, which has been reached. However, we show that further improvements to single-molecule magnets can be made by moving vibrational modes off-resonance with electronic excitations.</p>

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