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Multi-Step in 3D Spin Crossover Nanoparticles Simulated by an Ising Model Using Entropic Sampling Monte Carlo Technique

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LISV, Université de Versailles Saint-Quentin-en-Yvelines, Université Paris Saclay, 78140 Velizy, France
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Faculty of Electrical Engineering and Computer Science & Research Center MANSiD, Stefan cel Mare University, Suceava 720229, Romania
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GEMaC, Université de Versailles Saint-Quentin-en-Yvelines, CNRS-UVSQ (UMR 8635), Université Paris Saclay, 78035 Versailles Cedex, France
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Institute of Condensed Matter and Nanosciences, Molecules, Solids and Reactivity (IMCN/MOST), Université catholique de Louvain, Place L. Pasteur 1, 1348 Louvain-la-Neuve, Belgium
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Authors to whom correspondence should be addressed.
Academic Editors: Guillem Aromí and José Antonio Real
Magnetochemistry 2016, 2(1), 13; https://doi.org/10.3390/magnetochemistry2010013
Received: 25 January 2016 / Revised: 15 February 2016 / Accepted: 22 February 2016 / Published: 1 March 2016
(This article belongs to the Special Issue Spin Crossover (SCO) Research)
There are currently extended experimental and theoretical developments of spin crossover nanomaterials, in particular based on coordination polymers for the design of smart applications. In this context, we have reproduced a three step thermal transition in a cubic spin crossover nanomaterial with a system dimension of 5 × 5 × 5 metallic centers. For this purpose, we have calculated, using Monte Carlo Entropic Sampling technique, the density of states of all possible system configurations. In order to take into account the local environment, we have included an additional interaction term in the standard Ising like model. We have then analyzed the role of this new interaction as well as the system size effect variation (from 4 × 4 × 4 to 6 × 6 × 6 metallic centers). Comparison with a 2D SCO system shows that the spin transition still proceeds in three steps but is no longer hysteretic. View Full-Text
Keywords: spin crossover; Ising model; Monte Carlo; metal organic frameworks spin crossover; Ising model; Monte Carlo; metal organic frameworks
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Jureschi, C.; Linares, J.; Rotaru, A.; Garcia, Y. Multi-Step in 3D Spin Crossover Nanoparticles Simulated by an Ising Model Using Entropic Sampling Monte Carlo Technique. Magnetochemistry 2016, 2, 13.

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