Magnetic Coupling Constants and Spin Density Maps for Heterobinuclear Complexes GdCu(OTf)3(bdmap)2(H2O)·THF, [Gd(C4H7ON)4(H2O)3][Fe(CN)6]·2H2O, and [Gd(C4H7ON)4(H2O)3][Cr(CN)6]·2H2O:  A Density Functional Study

2000 ◽  
Vol 104 (26) ◽  
pp. 6295-6300 ◽  
Author(s):  
Feng Yan ◽  
Zhida Chen
Keyword(s):  
Spin Density ◽  
Density Functional ◽  
Magnetic Coupling ◽  
Coupling Constants ◽  
Functional Study ◽  
Density Functional Study ◽  
Density Maps

MAGNETIC COUPLING CONSTANTS AND SPIN DENSITY DISTRIBUTIONS FOR CYANO-BRIDGED Gd(III)-Fe(III) AND Gd(III)-Cr(III) COMPOUNDS: BROKEN-SYMMETRY AND DENSITY FUNCTIONAL THEORY CALCULATIONS

2005 ◽  
Vol 19 (15n17) ◽  
pp. 2538-2543 ◽  
Author(s):  
YI QUAN ZHANG ◽  
CHENG LIN LUO ◽  
ZHI YU
Keyword(s):  
Density Functional Theory ◽  
Spin Density ◽  
Spin Polarization ◽  
Density Functional ◽  
Population Analysis ◽  
Magnetic Coupling ◽  
Coupling Constants ◽  
Broken Symmetry ◽  
Functional Theory ◽  
Density Distributions

Magnetic coupling constants J for the complete structures of [ Gd(capro) 2( H 2 O )4 Cr(CN) 6]• H 2 O (capro represents caprolactam) (a) and trans-[ Fe(CN) 4(μ- CN )2 Gd ( H 2 O )4 (bpy) ]•4 H 2 O •1.5 bpy (b) have been calculated using hybrid density functional theory (DFT) B3LYP combined with a modified broken symmetry approach (BS). The calculated J value of -0.24 cm-1 for a is very close to the experimental -0.33 cm-1. They both show the antiferromagnetic interaction between Gd(III) and Cr(III) . For b, although the sign of the calculated J value of 4.24 cm-1 is different from that of the experimental -0.38 cm-1, the two values both show the weak magnetic coupling interaction between Gd(III) and Fe(III) . The spin density distributions are discussed on the basis of Mulliken population analysis. For complexes a and b, both transition metal ( Fe(III) or Cr(III) ) and rare earth Gd(III) display a spin polarization effect on the surrounding atoms, where a counteraction of the opposite polarization effects leads to a low spin density on the bridging ligand C1N1 . For the compounds Gd(III) - Cr(III) (a) and Gd(III) - Fe(III) (b) in the HS states, Cr(III) has stronger spin polarization influence on the bridging atoms than Fe(III) even causing the positive spin population on the bridging atom N1 .

scholarly journals Current-spin-density-functional study of persistent currents in quantum rings

2000 ◽  
Vol 62 (16) ◽  
pp. 10668-10673 ◽  
Author(s):  
S. Viefers ◽  
P. Singha Deo ◽  
S. M. Reimann ◽  
M. Manninen ◽  
M. Koskinen
Keyword(s):  
Spin Density ◽  
Density Functional ◽  
Functional Study ◽  
Persistent Currents ◽  
Density Functional Study ◽  
Quantum Rings

scholarly journals Density functional study of the magnetic coupling inV(TCNE)2

2009 ◽  
Vol 79 (8) ◽  
Author(s):  
Giulia C. De Fusco ◽  
Leonardo Pisani ◽  
Barbara Montanari ◽  
Nicholas M. Harrison
Keyword(s):  
Density Functional ◽  
Magnetic Coupling ◽  
Functional Study ◽  
Density Functional Study
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