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Free energy functional of the Ising-like model of spin crossover

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Abstract

The model of spin crossover based on the Ising-like Hamiltonian (IHM) has been analysed by deriving the functional of free energy from the mean-field solutions of this Hamiltonian. The contribution of the configurational entropy was found to be identical to that in the functional of the molecular statistical model (MSM) of spin crossover. However, the polynomial expansion over composition (x B) and degree of order (s B) in these functionals differ fundamentally due to different ways of accounting for the effects of molecular interactions. It was found that IHM takes into account next-to-nearest neighbour interactions by introducing affinities of sublattices towards molecules of given kinds. This yields a term proportional to the first power of the degree of order in the functional of IHM, whereas the MSM free energy is only proportional to s 2B . The choice of formal independent variables does not affect the results of simulations of transition curves provided the functional remains unaltered. This provides for more flexibility in numerical simulations of transition curves.

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Notes

  1. Heating mode yields a smaller but statistically indistinguishable regression error than the cooling mode (σ yx  = 0.107 and 0.125, respectively). Curves in Figs. 6 and 7 have been obtained in the heating mode.

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Acknowledgments

Thanks for financial support are due to the “Austrian Science Foundation” (Project 19335-N17).

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Authors and Affiliations

  1. Analytical Centre, D. Mendeleev University of Chemical Technology of Russia, Miusskaya sq. 9, Moscow, 125047, Russia

    Andrei B. Koudrtiavtsev

  2. Institute of Applied Synthetic Chemistry, Vienna University of Technology, Getreidemarkt 9, 163-AC, 1060, Vienna, Austria

    Wolfgang Linert

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  1. Andrei B. Koudrtiavtsev
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  2. Wolfgang Linert
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Correspondence to Wolfgang Linert.

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Koudrtiavtsev, A.B., Linert, W. Free energy functional of the Ising-like model of spin crossover. Monatsh Chem 141, 601–610 (2010). https://doi.org/10.1007/s00706-010-0315-3

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  • DOI: https://doi.org/10.1007/s00706-010-0315-3

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