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Role of edge atoms in the hysteretic behaviour of 3D spin crossover nanoparticles revealed by an Ising-like model

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Chiruta, D. [Université de Versailles (France) et University of Suceava (Roumanie)] Linares, J. [Université de Versailles (France)] Dimian, M. [University of Suceava (Roumanie)] Alayli, Y. [Université de Versailles (France)] Garcia, Yann [UCL]

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.

Document type Article de périodique (Journal article) – Article de recherche
Access type Accès restreint
Publication date 2013
Language Anglais
Journal information "European Journal of Inorganic Chemistry" - no. 29, p. 5086-5093 (2013)
Peer reviewed yes
issn 1434-1948
Publication status Publié
Affiliation UCL - SST/IMCN/MOST - Molecules, Solids and Reactivity
Keywords Cooperative effects ; Edge atoms ; Ising-like models ; Metal-organic frameworks ; Spin crossover
Links
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Bibliographic reference Chiruta, D. ; Linares, J. ; Dimian, M. ; Alayli, Y. ; Garcia, Yann. Role of edge atoms in the hysteretic behaviour of 3D spin crossover nanoparticles revealed by an Ising-like model. In: European Journal of Inorganic Chemistry, no. 29, p. 5086-5093 (2013)
Permanent URL http://hdl.handle.net/2078.1/134631