scholarly journals How to link theory and experiment for single-chain magnets beyond the Ising model: magnetic properties modeled from ab initio calculations of molecular fragments

2019 ◽  
Vol 10 (40) ◽  
pp. 9189-9202 ◽  
Author(s):  
Michael Böhme ◽  
Winfried Plass
Keyword(s):  
Magnetic Properties ◽  
Ising Model ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Single Chain ◽  
Molecular Fragments ◽  
Link Theory ◽  
Theory And Experiment ◽  
Single Chain Magnets ◽  
Magnetic Chains

Properties of 1D periodic magnetic chains can be described on the basis of results from ab initio multi-reference calculations performed for individual spin centers, which provides a basis for investigations on their dynamic magnetic properties.

Ab Initio Calculations on Large Molecules Using Molecular Fragments. Hydrocarbon Characterizations

1971 ◽  
Vol 54 (1) ◽  
pp. 239-252 ◽  
Author(s):  
Ralph E. Christoffersen ◽  
Donald W. Genson ◽  
Gerald M. Maggiora
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Molecular Fragments ◽  
Large Molecules

Study of Electronic and Magnetic Properties of Zn1−x M x O (M = Mn and Cr) by ab initio Calculations

2013 ◽  
Vol 26 (12) ◽  
pp. 3469-3474 ◽  
Author(s):  
A. Rkhioui ◽  
R. Masrour ◽  
E. K. Hlil ◽  
L. Bahmad ◽  
M. Hamedoun ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic And Magnetic Properties

Geometric and electronic structure and magnetic properties of Fe–Au nanoalloys: insights from ab initio calculations

2015 ◽  
Vol 17 (42) ◽  
pp. 28177-28185 ◽  
Author(s):  
Sampyo Hong ◽  
Talat S. Rahman
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Magnetic Moment ◽  
Au Nanoparticles

Fe–Au nanoparticles maintain almost a constant magnetic moment of ∼2.8 μB, which is 27% enhancement from the bulk value.

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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