Hexagonal-Shaped Spin Crossover Nanoparticles Studied by Ising-Like Model Solved by Local Mean Field Approximation

Abstract

The properties of spin crossover (SCO) nanoparticles were studied for five 2D hexagonal lattice structures of increasing sizes embedded in a matrix, thus affecting the thermal properties of the SCO region. These effects were modeled using the Ising-like model in the framework of local mean field approximation (LMFA). The systematic combined effect of the different types of couplings, consisting of (i) bulk short- and long-range interactions and (ii) edge and corner interactions at the surface mediated by the matrix environment, were investigated by using parameter values typical of SCO complexes. Gradual two and three hysteretic transition curves from the LS to HS states were obtained. The results were interpreted in terms of the competition between the structure-dependent order and disorder temperatures (TO.D.) of internal coupling origin and the ligand field-dependent equilibrium temperatures (Teq) of external origin.

Keywords

• nanomaterials
• spin-crossover
• Ising-like model
• local mean-field approximation
• matrix effects