Academic Journal
Surface-Bulk 2D Spin-Crossover Nanoparticles within Ising-like Model Solved by Using Entropic Sampling Technique
| العنوان: | Surface-Bulk 2D Spin-Crossover Nanoparticles within Ising-like Model Solved by Using Entropic Sampling Technique |
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| المؤلفون: | Cazelles, Catherine, Ndiaye, Mamadou, Dahoo, Pierre-Richard, Linares, Jorge, Boukheddaden, Kamel |
| المساهمون: | IUT de Mantes, Université de Versailles Saint-Quentin-en-Yvelines (UVSQ), Groupe d'Etude de la Matière Condensée (GEMAC), Université de Versailles Saint-Quentin-en-Yvelines (UVSQ)-Centre National de la Recherche Scientifique (CNRS), Université Cheikh Anta Diop de Dakar Sénégal (UCAD), STRATO - LATMOS, Laboratoire Atmosphères, Milieux, Observations Spatiales (LATMOS), Université de Versailles Saint-Quentin-en-Yvelines (UVSQ)-Institut national des sciences de l'Univers (INSU - CNRS)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Université de Versailles Saint-Quentin-en-Yvelines (UVSQ)-Institut national des sciences de l'Univers (INSU - CNRS)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Departamento de Ciencias Lima, Pontificia Universidad Católica del Perú = Pontifical Catholic University of Peru (PUCP), ANR-20-CE07-0028,Mol-CoSM,Des Complexes Moléculaires aux Solides Synergiques Multi-Commutables et Fluorescents(2020) |
| المصدر: | ISSN: 2312-7481 ; Magnetochemistry ; https://insu.hal.science/insu-04004723 ; Magnetochemistry, 2023, 9, pp.61. ⟨10.3390/magnetochemistry9030061⟩. |
| بيانات النشر: | HAL CCSD MDPI |
| سنة النشر: | 2023 |
| المجموعة: | Université de Versailles Saint-Quentin-en-Yvelines: HAL-UVSQ |
| مصطلحات موضوعية: | nanoparticles, phase transition, Monte Carlo simulation, bulk-surface interactions, spin-crossover, [PHYS.PHYS.PHYS-ATM-PH]Physics [physics]/Physics [physics]/Atomic and Molecular Clusters [physics.atm-clus] |
| الوصف: | International audience ; We model the thermal effects in different 2D spin-crossover (SCO) square lattices within the frame of the Ising-like model using Monte Carlo entropic sampling (MCES) method to enhance the scan of macrostates beyond the most probable thermal ones. In fact, MCES allows access to the metastable states, and it is then well adapted to study thermal hysteresis properties. In this contribution, we distinguish, for the first time, the interaction between molecules located in bulk at the surface and those connecting the bulk and surface regions of an SCO lattice. In addition, an extra ligand field contribution is assigned to surface molecules through an interaction parameter L. In the absence of environmental effects on surface nanoparticles, a single thermal hysteresis loop increasing with the lattice size is simulated with a unique bulk and surface equilibrium temperature T eq = T bulk eq = T sur f eq. When environmental effects are accounted for, a two-step behavior associated with two hysteresis loops of widths ∆T S (for the surface) and ∆T B (for the bulk) with an intermediate plateau 14 K wide is obtained in the thermal dependence of the high-spin (HS) fraction for the 6 × 6 lattice. The surface and bulk equilibrium temperatures are then different, both decreasing towards lower values, and the L parameter controls the three states' behavior as well as the hysteresis loop interval. Size effects show that the equilibrium temperature is governed by the surface atoms for a small lattice size (5 × 5) and by the bulk atoms for a large lattice size (7 × 7). Moreover, a change in the size of the lattice results in a variation of the order-disorder (or Curie) temperature, T O.D., and the surface equilibrium temperature, T eq , while only T O.D. changes in bulk. |
| نوع الوثيقة: | article in journal/newspaper |
| اللغة: | English |
| DOI: | 10.3390/magnetochemistry9030061 |
| الاتاحة: | https://insu.hal.science/insu-04004723 https://insu.hal.science/insu-04004723v1/document https://insu.hal.science/insu-04004723v1/file/magnetochemistry-09-00061.pdf https://doi.org/10.3390/magnetochemistry9030061 |
| Rights: | http://creativecommons.org/licenses/by/ ; info:eu-repo/semantics/OpenAccess |
| رقم الانضمام: | edsbas.663994D0 |
| قاعدة البيانات: | BASE |
| DOI: | 10.3390/magnetochemistry9030061 |
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