Figure15

A comparative study between Monte Carlo entropic sampling method and local mean field investigations of thermal properties of spin-crossover nanoparticles based on Ising-like model

Figure 15. Thermal dependence of the HS fraction studied with the LMFA for square-shaped particles of different sizes: 20 $$ \times $$ 20 (blue up triangles), 50 $$ \times $$ 50 (orange circles), and 200 $$ \times $$ 200 (green stars). The computational parameters are: (A) $$ J_{bb}^{MCES}/k_{B} = 60\ \mathrm{K} $$, $$ J_{ss}^{MCES}/k_{B} = 60\ \mathrm{K} $$, $$ J_{bs}^{MCES}/k_{B} = 0\ \mathrm{K} $$, $$ J_{bb}^{LMFA}/k_{B} = 36\ \mathrm{K} $$, $$ J_{ss}^{LMFA}/k_{B} = 33.33\ \mathrm{K} $$; (B) $$ J_{bb}^{MCES}/k_{B} = 60\ \mathrm{K} $$, $$ J_{ss}^{MCES}/k_{B} = 60\ \mathrm{K} $$, $$ J_{bs}^{MCES}/k_{B} = 60\ \mathrm{K} $$, $$ J_{bb}^{LMFA}/k_{B} = 60\ \mathrm{K} $$, $$ J_{ss}^{LMFA}/k_{B} = 60\ \mathrm{K} $$. For all calculations: $$ \Delta/k_{B} = 1, 300\ \mathrm{K} $$, $$ G/k_{B} = 172\ \mathrm{K} $$, $$ L/k_{B} = 290\ \mathrm{K} $$, and ln($$ g $$) = 6.01.

Chemical Synthesis
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