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

Content Provider	Semantic Scholar
Author	Jureschi, Catalin Linares, Jorge Rotaru, Aurelian Garcia, Yann
Copyright Year	2016
Abstract	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 ˆ 5 ˆ 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 4ˆ 4ˆ 4 to 6ˆ 6ˆ 6 metallic centers). Comparison with a 2D SCO system shows that the spin transition still proceeds in three steps but is no longer hysteretic.
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Language	English
Access Restriction	Open
Content Type	Text
Resource Type	Article