scholarly journals First crystal structures of oxo-bridged [CrIIITaV] dinuclear complexes: spectroscopic, magnetic and theoretical investigations of the Cr–O–Ta core

2018 ◽  
Vol 42 (13) ◽  
pp. 10912-10921 ◽  
Author(s):  
Lidija Androš Dubraja ◽  
Marijana Jurić ◽  
William Lafargue-Dit-Hauret ◽  
Damir Pajić ◽  
Andrej Zorko ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Dft Calculations ◽  
Crystal Structures ◽  
Dinuclear Complexes ◽  
Theoretical Investigations ◽  
Structural And Magnetic Properties ◽  
Dinuclear Compounds

The vibrational, electronic, structural and magnetic properties of dinuclear compounds with a Cr–O–Ta bridge were validated with DFT calculations.

Novel P,P-diphenylphosphinic amide-TEMPO radicals family: Synthesis, crystal structures, spectroscopic characterization, magnetic properties and DFT calculations

Polyhedron ◽  
2018 ◽  
Vol 144 ◽  
pp. 166-175 ◽  
Author(s):  
Samira G. Reis ◽  
Miguel A. del Águila-Sánchez ◽  
Guilherme P. Guedes ◽  
Yolanda Navarro ◽  
Rafael A. Allão Cassaro ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Dft Calculations ◽  
Crystal Structures ◽  
Spectroscopic Characterization

Halogen-bonding in a new family of tris(haloanilato)metallate(iii) magnetic molecular building blocks

2014 ◽  
Vol 43 (19) ◽  
pp. 7006-7019 ◽  
Author(s):  
Matteo Atzori ◽  
Flavia Artizzu ◽  
Elisa Sessini ◽  
Luciano Marchiò ◽  
Danilo Loche ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Dft Calculations ◽  
Crystal Structures ◽  
General Formula ◽  
Halogen Bonding ◽  
Building Blocks ◽  
New Family ◽  
Molecular Building Blocks

Here we report on new tris(haloanilato)metallate(iii) complexes with general formula [M(X2An)3]3−, their crystal structures, DFT calculations and magnetic properties.

Syntheses, crystal structures and magnetic properties of copper(II) polynuclear and dinuclear compounds with 2,3-bis(2-pyridyl)pyrazine (dpp) and pseudohalide as ligands

2001 ◽  
Vol 325 (1-2) ◽  
pp. 115-124 ◽  
Author(s):  
Hilde Grove ◽  
Miguel Julve ◽  
Francesc Lloret ◽  
Paul E. Kruger ◽  
Karl W. Törnroos ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Crystal Structures ◽  
Dinuclear Compounds

Novel CrIII dinuclear complexes supported by salicyloylhydrazono dithiolane and dithiane ligands: Synthesis, stability, crystal structures and magnetic properties

2010 ◽  
Vol 39 (19) ◽  
pp. 4579 ◽  
Author(s):  
Nicolas Clément ◽  
Clément Toussaint ◽  
Guillaume Rogez ◽  
Claudia Loose ◽  
Jens Kortus ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Crystal Structures ◽  
Dinuclear Complexes

scholarly journals Complex cobalt silicates and germanates crystallizing in a porous three-dimensional framework structure

CrystEngComm ◽  
2020 ◽  
Vol 22 (6) ◽  
pp. 1112-1119 ◽  
Author(s):  
Mohammad Usman ◽  
Mark D. Smith ◽  
Vancho Kocevski ◽  
Theodore Besmann ◽  
Hans-Conrad zur Loye
Keyword(s):  
Magnetic Properties ◽  
Dft Calculations ◽  
Single Crystals ◽  
Crystal Structures ◽  
Three Dimensional ◽  
Framework Structure ◽  
Electronic And Magnetic Properties

Single crystals of new cesium cobalt silicates and germanates exhibiting three-dimensional, ion-exchangeable crystal structures were grown from a mixed CsCl–CsF flux, and their electronic and magnetic properties were studied using DFT calculations.

scholarly journals The influence of dopants on aW-phase antimonene: theoretical investigations

RSC Advances ◽  
2020 ◽  
Vol 10 (12) ◽  
pp. 6973-6978 ◽  
Author(s):  
Qingxiao Zhou ◽  
Qian Zhang ◽  
Weiwei Ju ◽  
Yanling Liu ◽  
Jiahui Li
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Dft Calculations ◽  
Density Functional ◽  
Functional Theory ◽  
Electronic And Magnetic Properties ◽  
Theoretical Investigations

We systemically investigate the effect of dopants on the geometrics, electronic and magnetic properties of asymmetric washboard structure of antimonene (aW-Sb) by using density functional theory (DFT) calculations.

scholarly journals Investigation of structural and magnetic properties of Fe-Rh-(Z) (Z = Co, Pt) alloys by first principles method

2018 ◽  
Vol 185 ◽  
pp. 05005
Author(s):  
Oksana Pavlukhina ◽  
Vladimir Sokolovskiy ◽  
Mikhail Zagrebin ◽  
Vasily Buchelnikov
Keyword(s):  
Magnetic Properties ◽  
Density Functional ◽  
Magnetic Ordering ◽  
Small Variation ◽  
Lattice Parameter ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Theoretical Investigations ◽  
Structural And Magnetic Properties ◽  
Pt Alloys

In this work, we present theoretical investigations of the structural and magnetic properties Fe (Rh, Co) and Fe (Rh, Pt) alloys using the density functional theory. The energy calculations were performed for the 16-atom supercell (Fe8Rh8-xZx) with different initial spin configurations. It is shown that a small variation of Pt or Co content leads to change the type of magnetic ordering. It is shown that the ferromagnetic configuration of Fe8Rh8-xCox (x=2, 3) is more energetically favorable as compared with other configurations in austenite. The antiferromagnetic configuration is more energetically favorable for Fe8Rh7Co1 alloy. For the Fe8Rh8-xPtx system, the checkerboard-like antiferromagnetic configuration was found to be more energetically favorable. Besides, the addition of Pt into Fe-Rh system slightly changes the optimized lattice parameter and stimulates the martensitic phase transformation.

Thiocyanate copper complexes with pyrazole-derived ligands – synthesis, crystal structures, DFT calculations and magnetic properties

CrystEngComm ◽  
2016 ◽  
Vol 18 (47) ◽  
pp. 9042-9055 ◽  
Author(s):  
A. Świtlicka ◽  
K. Czerwińska ◽  
B. Machura ◽  
M. Penkala ◽  
A. Bieńko ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Dft Calculations ◽  
Crystal Structures ◽  
Copper Complexes
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