Next Article in Journal / Special Issue
Periodic Density Functional Calculations in Order to Assess the Cooperativity of the Spin Transition in Fe(phen)2(NCS)2
Previous Article in Journal / Special Issue
Hexakis (propargyl-1H-tetrazole) Iron(II) X2 [X = BF4, ClO4]—Spin Switchable Complexes with Functionalization Potential and the Myth of the Explosive SCO Compound
Article Menu

Export Article

Open AccessCommunication

Multi-Step in 3D Spin Crossover Nanoparticles Simulated by an Ising Model Using Entropic Sampling Monte Carlo Technique

LISV, Université de Versailles Saint-Quentin-en-Yvelines, Université Paris Saclay, 78140 Velizy, France
Faculty of Electrical Engineering and Computer Science & Research Center MANSiD, Stefan cel Mare University, Suceava 720229, Romania
GEMaC, Université de Versailles Saint-Quentin-en-Yvelines, CNRS-UVSQ (UMR 8635), Université Paris Saclay, 78035 Versailles Cedex, France
Institute of Condensed Matter and Nanosciences, Molecules, Solids and Reactivity (IMCN/MOST), Université catholique de Louvain, Place L. Pasteur 1, 1348 Louvain-la-Neuve, Belgium
Authors to whom correspondence should be addressed.
Academic Editors: Guillem Aromí and José Antonio Real
Magnetochemistry 2016, 2(1), 13;
Received: 25 January 2016 / Revised: 15 February 2016 / Accepted: 22 February 2016 / Published: 1 March 2016
(This article belongs to the Special Issue Spin Crossover (SCO) Research)
PDF [1065 KB, uploaded 1 March 2016]


There are currently extended experimental and theoretical developments of spin crossover nanomaterials, in particular based on coordination polymers for the design of smart applications. In this context, we have reproduced a three step thermal transition in a cubic spin crossover nanomaterial with a system dimension of 5 × 5 × 5 metallic centers. For this purpose, we have calculated, using Monte Carlo Entropic Sampling technique, the density of states of all possible system configurations. In order to take into account the local environment, we have included an additional interaction term in the standard Ising like model. We have then analyzed the role of this new interaction as well as the system size effect variation (from 4 × 4 × 4 to 6 × 6 × 6 metallic centers). Comparison with a 2D SCO system shows that the spin transition still proceeds in three steps but is no longer hysteretic. View Full-Text
Keywords: spin crossover; Ising model; Monte Carlo; metal organic frameworks spin crossover; Ising model; Monte Carlo; metal organic frameworks

Figure 1

This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).

Share & Cite This Article

MDPI and ACS Style

Jureschi, C.; Linares, J.; Rotaru, A.; Garcia, Y. Multi-Step in 3D Spin Crossover Nanoparticles Simulated by an Ising Model Using Entropic Sampling Monte Carlo Technique. Magnetochemistry 2016, 2, 13.

Show more citation formats Show less citations formats

Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Related Articles

Article Metrics

Article Access Statistics



[Return to top]
Magnetochemistry EISSN 2312-7481 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top