Simple two-dimensional model for the elastic origin of cooperativity among spin states of spin-crossover complexes
Simple two-dimensional model for the elastic origin of cooperativity among spin states of spin-crossover complexes
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DOI：
10.1103/physrevlett.98.247203
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发表时间：
2007-06-15
影响因子：
8.6
通讯作者：
Miyashita, Seiji
中科院分区：
文献类型：
--
作者：
Nishino, Masamichi;Boukheddaden, Kamel;Miyashita, Seiji
我们从分子间弹性相互作用的角度研究低自旋和高自旋（HS）态之间自旋交叉（SC）协作性质的起源。由于每个分子的尺寸根据其自旋态而变化，晶格畸变之间的弹性相互作用提供了自旋态的协同相互作用。我们开发了一个具有分子内和分子间势的简单 SC 模型，该模型解释了弹性相互作用，包括自旋态不均匀性的影响，并应用基于 Nose-Hoover 形式的恒温分子动力学。我们证明，随着分子间相互作用强度的增加，HS 组分的温度依赖性从逐渐交叉转变为一阶转变。
We study the origin of the cooperative nature of spin crossover (SC) between low-spin and high-spin (HS) states from the viewpoint of elastic interactions among molecules. As the size of each molecule changes depending on its spin state, the elastic interaction among the lattice distortions provides the cooperative interaction of the spin states. We develop a simple model of SC with intra and intermolecular potentials which accounts for the elastic interaction including the effect of the inhomogeneity of the spin states and apply constant temperature molecular dynamics based on the Nose-Hoover formalism. We demonstrate that, with increase of the strength of the intermolecular interactions, the temperature dependence of the HS component changes from a gradual crossover to a first-order transition.