自旋交叉材料和框架的结构-性能关系和多步转变机制
Structure-property relationships and the mechanisms of multistep transitions in spin crossover materials and frameworks
摘要：
自旋交叉框架和分子晶体显示出迷人的集体行为。这包括具有滞后的多步过渡和各种各样的高自旋和低自旋金属中心的长程有序模式。从实际和基本的角度来看，重要的是要了解这些集体行为背后的机制。我们研究了一个简单的弹性相互作用模型，并确定了36个不同的自旋态有序相。我们观察到自旋态的转变与1和8个步骤之间。这些包括急剧的转变和交叉，以及完全和不完全的自旋交叉。我们展示了结构-性能的关系，解释这些差异。这是因为通过键的相互作用是反铁弹的（有利于具有不同自旋状态的金属中心）;而通过空间的相互作用通常是铁弹的（有利于相同的自旋状态）。一般来说，具有较长范围弹性相互作用的刚性材料导致具有更多步骤和更多样化的自旋态有序的转变，这解释了为什么两者在框架中都很突出。
英文摘要：
Spin crossover frameworks and molecular crystals display fascinating collective behaviours. This includes multi-step transitions with hysteresis and a wide variety of long-range ordered patterns of high-spin and low-spin metal centres. From both practical and fundamental perspectives it is important to understand the mechanisms behind these collective behaviours. We study a simple model of elastic interactions and identify thirty six different spin-state ordered phases. We observe spin-state transitions with between one and eight steps. These include both sharp transitions and crossovers, and both complete and incomplete spin crossover. We demonstrate structure-property relationships that explain these differences. These arise because through-bond interactions are antiferroelastic (favour metal centres with different spin-states); whereas, through-space interactions are typically ferroelastic (favour the same spin-state). In general, rigid materials with longer range elastic interactions lead to transitions with more steps and more diverse spin-state ordering, which explains why both are prominent in frameworks.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
