Mikolasek Mirko, Nicolazzi William, Terki Férial, Molnár Gábor, Bousseksou Azzedine
Laboratoire de Chimie de Coordination, CNRS UPR-8241 and Université de Toulouse, UPS, INP, Toulouse, France.
Phys Chem Chem Phys. 2017 May 17;19(19):12276-12281. doi: 10.1039/c7cp01364g.
We analyse in detail the role of surface relaxations on the spin transition phenomenon through an Ising-like model solved in the inhomogeneous mean field approach. We show the surface relaxation tends to decrease the energy cost of missing bonds. Cooperative phenomena are also affected, leading to an asymmetric hysteresis loop. The underlying mechanisms are investigated by calculating thermodynamics excess quantities. Far from the spin transition, the contribution of surface relaxations to the excess internal energy, entropy and free energy is negligible, but their role becomes substantial around the transition temperature.
我们通过在非均匀平均场方法中求解的类伊辛模型，详细分析了表面弛豫在自旋转变现象中的作用。我们表明，表面弛豫倾向于降低缺失键的能量成本。协同现象也会受到影响，导致出现不对称的滞后回线。通过计算热力学过量量来研究其潜在机制。在远离自旋转变时，表面弛豫对过量内能、熵和自由能的贡献可忽略不计，但在转变温度附近它们的作用变得显著。
