• DOI:10.1103/PHYSREVB.84.134102
• Corpus ID: 52264708

Thermal hysteresis in spin-crossover compounds studied within the mechanoelastic model and its potential application to nanoparticles

@article{Stoleriu2011ThermalHI,
  title={Thermal hysteresis in spin-crossover compounds studied within the mechanoelastic model and its potential application to nanoparticles},
  author={Laurenţiu Stoleriu and Pradip Chakraborty and Andreas W. Hauser and Alexandru Stancu and Cristian Enachescu},
  journal={Physical Review B},
  year={2011},
  volume={84},
  pages={134102}
}

• L. Stoleriu, Pradip Chakraborty, +2 authors C. Enachescu
• Published 11 October 2011
• Chemistry
• Physical Review B

The recently developedmechanoelastic model is applied to characterize the thermal transition in spin-crossover complexes, with special attention given to the case of spin-crossover nanoparticles. In a two-dimensional system, hexagonal-shaped samples with open boundary conditions are composed of individual molecules that are linked by springs and can switch between two states, namely, the high-spin (HS) and the low-spin (LS) states. The switching of an individual molecule during the spin transition is decided by way of a Monte Carlo standard procedure, using transition probabilities depending on the temperature, the energy gap between the two states, the enthalpy difference, the degeneracy ratio, and the local pressure determined by the elongation or compression of its closest springs. The influence of external parameters, such as temperature sweeping rate and pressure, or intrinsic features of the system, such as the value of its spring constant, on the width of the thermal hysteresis, its shape, and its position are discussed. The particular case of spin-crossover nanoparticles is treated by considering them embedded into a polymer environment, which essentially affects the molecules situated at the edges and faces by decreasing their transition probabilities from HS to LS. Finally, the pressure hysteresis, obtained by varying the external pressure at constant temperature is discussed.