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Three stable states simulated for 1D Spin-Crossover Nanoparticles using the Ising-Like model

Salah Eddine Allal 1 Camille Harlé 1 Devan Sohier 2 Thomas Dufaud 3, 2 Pierre-Richard Dahoo 1 Jorge Linares 4, 5
1 IMPEC - LATMOS
LATMOS - Laboratoire Atmosphères, Milieux, Observations Spatiales
2 LI-PaRAD - Laboratoire d'Informatique Parallélisme Réseaux Algorithmes Distribués
3 MDLS - Maison de la Simulation
4 GEMAC - Groupe d'Etude de la Matière Condensée
5 PUCP - Pontificia Universidad Católica del Perú
Abstract : In the present work, numerical simulations for spin crossover 1D nanoparticles embedded in a matrix are presented and discussed in the framework of the Ising-like model taking into account short- (J), long-range (G) interaction as well as the interaction (L) between the surface molecules and the surroundings. Using a new algorithm, detailed in this contribution, to calculate the density of states for each macro-state, we have obtained a three-state thermal behaviour for some sets of parameters. We analyse the role of these different parameters, as well as the number of 1D SCO molecules, in the monitoring of this particular behaviour.
Keywords : Spin crossover Ising model Phase transitions Nanoparticles Size effects
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Journal articles
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https://hal-insu.archives-ouvertes.fr/insu-01576549
Contributor : Catherine Cardon <>
Submitted on : Wednesday, August 23, 2017 - 1:48:33 PM
Last modification on : Friday, October 9, 2020 - 9:51:53 AM

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INSU | CNRS | LATMOS | CEA | GEMAC | MDLS | LI-PARAD | UPMC | UVSQ | INRIA | UNIV-PARIS-SACLAY | CEA-DRF | CEA-UPSAY | SORBONNE-UNIVERSITE | SU-SCIENCES

Citation

Salah Eddine Allal, Camille Harlé, Devan Sohier, Thomas Dufaud, Pierre-Richard Dahoo, et al.. Three stable states simulated for 1D Spin-Crossover Nanoparticles using the Ising-Like model. European Journal of Inorganic Chemistry, Wiley-VCH Verlag, 2017, 2017 (36), pp.4196-4201. ⟨10.1002/ejic.201700598⟩. ⟨insu-01576549⟩

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