Density Functional Study of Exchange Coupling Constants in Single-Molecule Magnets: The Fe8 Complex

2005 ◽  
Vol 11 (16) ◽  
pp. 4767-4771 ◽  
Author(s):  
Eliseo Ruiz ◽  
Joan Cano ◽  
Santiago Alvarez
Keyword(s):  
Single Molecule ◽  
Exchange Coupling ◽  
Density Functional ◽  
Coupling Constants ◽  
Functional Study ◽  
Single Molecule Magnets ◽  
Density Functional Study

Density-functional study of two Fe4-based single-molecule magnets

2005 ◽  
Vol 123 (4) ◽  
pp. 044303 ◽  
Author(s):  
Jordi Ribas-Arino ◽  
Tunna Baruah ◽  
Mark R. Pederson
Keyword(s):  
Single Molecule ◽  
Density Functional ◽  
Functional Study ◽  
Single Molecule Magnets ◽  
Density Functional Study

Exchange coupling in µ-aqua:µ-oxo vs. di-µ-hydroxo dinuclear Cu(ii) compounds: a density functional study

2005 ◽  
pp. 2624 ◽  
Author(s):  
Antonio Rodríguez-Fortea ◽  
Eliseo Ruiz ◽  
Santiago Alvarez ◽  
Pere Alemany
Keyword(s):  
Exchange Coupling ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study

A density functional theory approach to the magnetic properties of a coupled single-molecule magnet (Mn7)2 complex — An entangled qubit pair candidate

2013 ◽  
Vol 91 (9) ◽  
pp. 866-871 ◽  
Author(s):  
Silvia Gómez-Coca ◽  
Eliseo Ruiz
Keyword(s):  
Density Functional Theory ◽  
Single Molecule ◽  
Exchange Coupling ◽  
Density Functional ◽  
Relative Strength ◽  
Coupling Constants ◽  
Basis Set ◽  
Theory Approach ◽  
Functional Theory ◽  
Spin Configuration

The exchange coupling constants of a Mn14 complex constituted by two weakly coupled Mn7 moieties were calculated using two different density functional theory (DFT) approaches: the Perdew–Burke–Ernzerhof (PBE) functional with a numerical basis set and the hybrid Becke, three-parameter Lee–Yang–Parr (B3LYP) functional employed with a Gaussian basis set. The sign and relative strength of the exchange coupling constants calculated with both methods were consistent; as expected, the values calculated with the PBE functional were slightly overestimated, as corroborated by comparison with the experimental magnetic susceptibility curve. Both methods gave a ground spin configuration of S = 3/2 for the Mn7 moiety, which was weakly antiferromagnetically coupled with the other Mn7 fragment, leading to an S = 0 ground spin configuration for the entire Mn14 complex.

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