scholarly journals In Silico Design to Enhance the Barrier height for Magnetization Reversal in Dy(III) Sandwich Complexes by Stitching them Under the Umbrella of Corannulene

2021 ◽  
Author(s):  
Gopalan Rajaraman ◽  
Munmun Khatua ◽  
Mukesh Kumar Singh ◽  
Tanu Sharma ◽  
Radhika Gupta
Keyword(s):  
Barrier Height ◽  
Magnetization Reversal ◽  
In Silico ◽  
Energy Barrier ◽  
High Energy ◽  
Molecular Magnets ◽  
Sandwich Complexes ◽  
High Energy Barrier ◽  
Spin Reversal ◽  
Two Parameters

Lanthanide based Single molecular magnets (SMMs), particularly Dysprocenium based SIMs, are well known for their high energy barrier for spin reversal (Ueff) and blocking temperatures (TB). Enhancing these two parameters...

Impact of fluoride for hydroxide substitution on the magnetic properties of a Co-based single-ion magnet imbedded in the barium apatite crystal lattice

CrystEngComm ◽  
2019 ◽  
Vol 21 (7) ◽  
pp. 1193-1199 ◽  
Author(s):  
Mikhail A. Zykin ◽  
Artem A. Eliseev ◽  
Mariam A. Pogosova ◽  
Lev A. Trusov ◽  
Walter Schnelle ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Crystal Lattice ◽  
Magnetization Reversal ◽  
Energy Barrier ◽  
High Energy ◽  
Apatite Crystal ◽  
Atomic Group ◽  
High Energy Barrier

The atomic group O–Co–O persists in the apatite channel and retains a high energy barrier for magnetization reversal.

scholarly journals A Co-based single-molecule magnet confined in a barium phosphate apatite matrix with a high energy barrier for magnetization relaxation

2017 ◽  
Vol 53 (39) ◽  
pp. 5416-5419 ◽  
Author(s):  
Pavel E. Kazin ◽  
Mikhail A. Zykin ◽  
Lev A. Trusov ◽  
Artem A. Eliseev ◽  
Oxana V. Magdysyuk ◽  
...  
Keyword(s):  
High Spin ◽  
Single Molecule ◽  
Energy Barrier ◽  
High Energy ◽  
Magnetization Relaxation ◽  
Single Molecule Magnet ◽  
High Energy Barrier ◽  
Spin Reversal ◽  
Type Lattice ◽  
Apatite Type

A Co-ion introduced into the trigonal channel of an apatite-type lattice forms a magnetically anisotropic two-coordinated Co-complex with a record-high spin-reversal energy barrier.

A trapped hexaaqua CoII complex between the polyanionic sheets of decavanadate reveals high axial anisotropy and field induced SIM behaviour

2021 ◽  
Vol 50 (11) ◽  
pp. 3825-3831
Author(s):  
Pradip Kumar Sahu ◽  
Arpan Mondal ◽  
Sanjit Konar
Keyword(s):  
Metal Oxide ◽  
Energy Barrier ◽  
Easy Axis ◽  
High Energy ◽  
Oxide Cluster ◽  
Reversal Process ◽  
High Energy Barrier ◽  
Spin Reversal ◽  
Metal Oxide Cluster ◽  
Coii Complex

A hexaaqua CoII complex within the anionic metal oxide cluster of decavanadates reveals easy-axis anisotropy and field induced SIM behaviour with a high energy barrier for the spin reversal process.

Enhancing the energy barrier and hysteresis temperature in two benchtop-stable Ho(III) single-ion magnets

2021 ◽  
Author(s):  
Kexin Jia ◽  
Xixi Meng ◽  
Mengmeng Wang ◽  
Xiaoshuang Gou ◽  
Yu-Xia Wang ◽  
...  
Keyword(s):  
Energy Barrier ◽  
High Energy ◽  
Halogen Anion ◽  
High Energy Barrier

The energy barrier and hysteresis temperature in two benchtop-stable D5h-symmetry HoIII single-ion magnets were significantly enhanced via the variation of halogen anion. The coexistence of high energy barrier of 418...

scholarly journals Insights on forming N,O-coordinated Cu single-atom catalysts for electrochemical reduction CO2 to methane

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Yanming Cai ◽  
Jiaju Fu ◽  
Yang Zhou ◽  
Yu-Chung Chang ◽  
Qianhao Min ◽  
...  
Keyword(s):  
Energy Barrier ◽  
Active Sites ◽  
Theoretical Calculations ◽  
High Energy ◽  
Single Atom ◽  
Faradaic Efficiency ◽  
High Energy Barrier ◽  
Catalytic Sites ◽  
Electron Reduction ◽  
First Time

AbstractSingle-atom catalysts (SACs) are promising candidates to catalyze electrochemical CO2 reduction (ECR) due to maximized atomic utilization. However, products are usually limited to CO instead of hydrocarbons or oxygenates due to unfavorable high energy barrier for further electron transfer on synthesized single atom catalytic sites. Here we report a novel partial-carbonization strategy to modify the electronic structures of center atoms on SACs for lowering the overall endothermic energy of key intermediates. A carbon-dots-based SAC margined with unique CuN2O2 sites was synthesized for the first time. The introduction of oxygen ligands brings remarkably high Faradaic efficiency (78%) and selectivity (99% of ECR products) for electrochemical converting CO2 to CH4 with current density of 40 mA·cm-2 in aqueous electrolytes, surpassing most reported SACs which stop at two-electron reduction. Theoretical calculations further revealed that the high selectivity and activity on CuN2O2 active sites are due to the proper elevated CH4 and H2 energy barrier and fine-tuned electronic structure of Cu active sites.

Slow magnetic relaxation in dinuclear dysprosium and holmium phenoxide bridged complexes: a Dy2 single molecule magnet with a high energy barrier

2021 ◽  
Author(s):  
Matilde Fondo ◽  
Julio Corredoira-Vázquez ◽  
Ana M. Garcia-Deibe ◽  
Jesus Sanmartin Matalobos ◽  
Silvia Gómez-Coca ◽  
...  
Keyword(s):  
Crystal Structures ◽  
Single Molecule ◽  
Energy Barrier ◽  
Magnetic Relaxation ◽  
High Energy ◽  
Single Molecule Magnet ◽  
High Energy Barrier ◽  
Slow Magnetic Relaxation

Dinuclear [M(H3L1,2,4)]2 (M = Dy, Dy2; M = Ho, Ho2) complexes were isolated from an heptadentate aminophenol ligand. The crystal structures of Dy2·2THF, and the pyridine adducts Dy2·2Py and Ho2·2Py,...

First principle simulation on oxidation mechanism of diethyl ether by nitrogen dioxide

2015 ◽  
Vol 14 (03) ◽  
pp. 1550020 ◽  
Author(s):  
Yuan Yuan ◽  
Wei Hu ◽  
Xuhui Chi ◽  
Cuihua Li ◽  
Dayong Gui ◽  
...  
Keyword(s):  
Diethyl Ether ◽  
Energy Barrier ◽  
Density Functional ◽  
Oxidation Process ◽  
Oxidation Mechanism ◽  
High Energy ◽  
First Principle ◽  
Functional Theory ◽  
The Third ◽  
High Energy Barrier

The oxidation mechanism of diethyl ethers by NO2was carried out using density functional theory (DFT) at the B3LYP/6-31+G (d, p) level. The oxidation process of ether follows four steps. First, the diethyl ether reacts with NO2to produce HNO2and diethyl ether radical with an energy barrier of 20.62 kcal ⋅ mol-1. Then, the diethyl ether radical formed in the first step directly combines with NO2to form CH3CH ( ONO ) OCH2CH3. In the third step, the CH3CH ( ONO ) OCH2CH3was further decomposed into the CH3CH2ONO and CH3CHO with a moderately high energy barrier of 32.87 kcal ⋅ mol-1. Finally, the CH3CH2ONO continues to react with NO2to yield CH3CHO , HNO2and NO with an energy barrier of 28.13 kcal ⋅ mol-1. The calculated oxidation mechanism agrees well with Nishiguchi and Okamoto's experiment and proposal.

scholarly journals A four-coordinate cobalt(II) single-ion magnet with coercivity and a very high energy barrier

2016 ◽  
Vol 7 (1) ◽  
Author(s):  
Yvonne Rechkemmer ◽  
Frauke D. Breitgoff ◽  
Margarethe van der Meer ◽  
Mihail Atanasov ◽  
Michael Hakl ◽  
...  
Keyword(s):  
Energy Barrier ◽  
High Energy ◽  
High Energy Barrier ◽  
Very High Energy ◽  
Very High

scholarly journals Rational Electrostatic Design of Easy-Axis Magnetic Anisotropy in a ZnII-DyIII-ZnIISingle-Molecule Magnet with a High Energy Barrier

2014 ◽  
Vol 20 (44) ◽  
pp. 14262-14269 ◽  
Author(s):  
Itziar Oyarzabal ◽  
José Ruiz ◽  
José Manuel Seco ◽  
Marco Evangelisti ◽  
Agustín Camón ◽  
...  
Keyword(s):  
Magnetic Anisotropy ◽  
Energy Barrier ◽  
Easy Axis ◽  
High Energy ◽  
High Energy Barrier
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