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Titles listStudy of switching in spin transition compounds within the mechanoelastic model with realistic parameters
Titles listStudy of switching in spin transition compounds within the mechanoelastic model with realistic parameters
Scientific Article
unige:86907 
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Study of switching in spin transition compounds within the mechanoelastic model with realistic parameters |
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| Authors | ||
| Published in | Physical Chemistry Chemical Physics. 2016, vol. 18, no. 30, p. 20591-20599 | |
| Abstract | Here we reproduce the static and dynamical properties of spin-crossover complexes in the framework of the mechanoelastic model applied to triangular lattices. The switching processes between the high-spin and low-spin states are studied by combining the Monte Carlo method with the elastic lattice relaxation. The transition probabilities between the two states take into account intrinsic parameters, the values of which are approximated from experimental quantities (e.g., the energy gap, and the degeneracy ratio from the thermodynamic enthalpy and the entropy difference between the states), and the elastic force or elastic energy stored in the springs connecting the spin-changing centres. The value of the corresponding spring constant is estimated from the experimentally determined variation of the ligand-field strengths in the two spin states due to the cooperativity and the bulk modulus. Both simulated hysteresis loops and relaxation curves are in agreement with experimental data. Cooperativity related phenomena such as like-spin domain formation and the evolution of the interaction distribution with the HS fraction are also analysed. | |
| Identifiers | DOI: 10.1039/C6CP02806C | |
| Full text |
Article (Published version) (3.4 MB) - Limited access to UNIGE Other version: http://xlink.rsc.org/?DOI=C6CP02806C |
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| Structures | ||
| Research group | Groupe Hauser | |
| Citation (ISO format) | ENACHESCU, Cristian, HAUSER, Andreas. Study of switching in spin transition compounds within the mechanoelastic model with realistic parameters. In: Physical Chemistry Chemical Physics, 2016, vol. 18, n° 30, p. 20591-20599. doi: 10.1039/C6CP02806C https://archive-ouverte.unige.ch/unige:86907 |
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