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Keywords = Slichter–Drickamer model

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11 pages, 3415 KiB  
Article
Cooperativity of Spin Crossover Complexes: Combining Periodic Density Functional Calculations and Monte Carlo Simulation
by Lars Kreutzburg, Christian G. Hübner and Hauke Paulsen
Materials 2017, 10(2), 172; https://doi.org/10.3390/ma10020172 - 13 Feb 2017
Cited by 9 | Viewed by 4671
Abstract
The total enthalpies of the 16 different spin configurations that can be realized in the unit cell of the archetype spin crossover complex [Fe(phen)2(NCS)2] (phen = 1,2-phenanthroline) were calculated, applying periodic density functional theory combined with the Hubbard model and the Grimme-D2 dispersion [...] Read more.
The total enthalpies of the 16 different spin configurations that can be realized in the unit cell of the archetype spin crossover complex [Fe(phen)2(NCS)2] (phen = 1,2-phenanthroline) were calculated, applying periodic density functional theory combined with the Hubbard model and the Grimme-D2 dispersion correction (DFT+U+D2). The obtained enthalpy differences between the individual spin configurations were used to determine spin couplings of an Ising-like model, and subsequent Monte Carlo simulations for this model allowed the estimation of the phenomenological interaction parameter Γ of the Slichter–Drickamer model, which is commonly used to describe the cooperativity of the spin transition. The calculation procedure described here-which led to an estimate of about 3 kJ·mol-1 for Γ, in good agreement with experiment—may be used to predict from first principles how modifications of spin crossover complexes can change the character of the spin transition from gradual to abrupt and vice versa. Full article
(This article belongs to the Special Issue Advances in Molecular Magnets and related Phenomena)
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11 pages, 2132 KiB  
Article
Periodic Density Functional Calculations in Order to Assess the Cooperativity of the Spin Transition in Fe(phen)2(NCS)2
by Hauke Paulsen
Magnetochemistry 2016, 2(1), 14; https://doi.org/10.3390/magnetochemistry2010014 - 2 Mar 2016
Cited by 18 | Viewed by 5631
Abstract
Periodic density functional calculations combined with the Hubbard model (DFT+U) have been performed for the archetype spin crossover complex Fe(phen) 2 (NCS) 2 with phen = 1,2-phenanthroline. The relative energies of the 16 different configurations of two possible spin states for each of [...] Read more.
Periodic density functional calculations combined with the Hubbard model (DFT+U) have been performed for the archetype spin crossover complex Fe(phen) 2 (NCS) 2 with phen = 1,2-phenanthroline. The relative energies of the 16 different configurations of two possible spin states for each of the four molecules in the unit cell have been calculated in order to determine from first principles the phenomenological interaction parameter Γ of the Slichter-Drickamer model. These kind of calculations may help to predict important spin crossover characteristics like the abruptness or hysteresis of the transition. Full article
(This article belongs to the Special Issue Spin Crossover (SCO) Research)
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