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Materials 2017, 10(2), 172; doi:10.3390/ma10020172

Cooperativity of Spin Crossover Complexes: Combining Periodic Density Functional Calculations and Monte Carlo Simulation

Institut für Physik, Universität zu Lübeck, Ratzeburger Allee 160, 23562 Lübeck, Germany
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Received: 10 January 2017 / Accepted: 8 February 2017 / Published: 13 February 2017
(This article belongs to the Special Issue Advances in Molecular Magnets and related Phenomena)
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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 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. View Full-Text
Keywords: spin crossover; density functional calculations; Hubbard model; solid state; Slichter–Drickamer model; Monte Carlo simulation; Ising model spin crossover; density functional calculations; Hubbard model; solid state; Slichter–Drickamer model; Monte Carlo simulation; Ising model
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Kreutzburg, L.; Hübner, C.G.; Paulsen, H. Cooperativity of Spin Crossover Complexes: Combining Periodic Density Functional Calculations and Monte Carlo Simulation. Materials 2017, 10, 172.

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