Abstract
AbstractWe 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.
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