Title
Role of edge atoms in the hysteretic behaviour of 3D spin crossover nanoparticles revealed by an Ising-like model
Date Issued
01 October 2013
Access level
metadata only access
Resource Type
journal article
Author(s)
Université de Versailles Saint-Quentin-en-Yvelines
Publisher(s)
Wiley-VCH Verlag
Abstract
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.
Start page
5086
End page
5093
Issue
29
Language
English
OCDE Knowledge area
Nano-tecnología
Física atómica, molecular y química
Subjects
Scopus EID
2-s2.0-84885090003
Source
European Journal of Inorganic Chemistry
ISSN of the container
14341948
Sources of information:
Directorio de Producción Científica
Scopus