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Item type:Publication, Shape, size, pressure and matrix effects on 2D spin crossover nanomaterials studied using density of states obtained by dynamic programming(Elsevier, 2020-09-29)In the present work, numerical simulations based on a new algorithm specific for 2D configurational topology of spin crossover nanoparticles embedded in a matrix are presented and discussed in the framework of the Ising-like model taking into account for short- (J) and long-range (G) interactions as for surface effects (L). The new algorithm is applied to calculate the density of states for each macro-state, which is then used to calculate exactly the thermal behavior of spin-crossover nanoparticles under an applied pressure. We find that the pressure plays the role of a conjugate parameter of the temperature. Thus, increasing pressure is somehow equivalent to reducing the temperature.2 - Some of the metrics are blocked by yourconsent settings
Item type:Publication, Hexagonal-shaped spin crossover nanoparticles studied by Ising-like model solved by local mean field approximation(MDPI AG, 2021-05-01)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.