Role of Edge Atoms in the Hysteretic Behaviour of 3D Spin Crossover Nanoparticles Revealed by an Ising‐Like Model
| العنوان: | Role of Edge Atoms in the Hysteretic Behaviour of 3D Spin Crossover Nanoparticles Revealed by an Ising‐Like Model |
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| المؤلفون: | Yann Garcia, Jorge Linares, Yasser Alayli, Mihai Dimian, Daniel Chiruta |
| المصدر: | European Journal of Inorganic Chemistry. 2013:5086-5093 |
| بيانات النشر: | Wiley, 2013. |
| سنة النشر: | 2013 |
| مصطلحات موضوعية: | Inorganic Chemistry, chemistry.chemical_compound, Pyrazine, chemistry, Condensed matter physics, Spin crossover, Monte Carlo method, Antiferromagnetism, Molecule, Metal-organic framework, Nanotechnology, Ising model, Spin-½ |
| الوصف: | 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. |
| تدمد: | 1099-0682 1434-1948 |
| الوصول الحر: | https://explore.openaire.eu/search/publication?articleId=doi_________::09c51ff17e59abe684bb9f8fac074a6fTest https://doi.org/10.1002/ejic.201300757Test |
| حقوق: | CLOSED |
| رقم الانضمام: | edsair.doi...........09c51ff17e59abe684bb9f8fac074a6f |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 10990682 14341948 |
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