Role of edge atoms in the hysteretic behaviour of 3D spin crossover nanoparticles revealed by an Ising-like model
(2013) European Journal of Inorganic Chemistry — n° 29, p. 5086-5093 (2013)
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- Abstract
- We have applied a phenomenological two-level Ising-like model to study the case of 3D coordination polymers showing strongly cooperative but incomplete spin-transition behaviour. Our numerical results focus on nanoparticles of the cyanide-bridged 3D network Fe(pyrazine)[Pt(CN)4], considering several factors (i.e. temperature, pressure), the role of short- and long-range interactions and the system size. To be consistent with the experimental studies on a nanometric scale, we used a semiexact method (Monte Carlo entropic sampling) to solve a system that contains molecules on each surface in the high-spin state (edge atoms). A preliminary analysis of the short-range antiferromagnetic case has been carried out to illustrate the three-step transition case. The effects of system size, pressure and short-/long-range interactions for incomplete spin transitions, modelled by using a 3D Ising-like model, are discussed. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
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Chiruta, D., Linares, J., Dimian, M., Alayli, Y., & Garcia, Y. (2013). Role of edge atoms in the hysteretic behaviour of 3D spin crossover nanoparticles revealed by an Ising-like model. European Journal of Inorganic Chemistry, 29, 5086-5093. https://doi.org/10.1002/ejic.201300757 (Original work published 2013)