电子离域型高核混合价铁簇:多稳态QCA分子组装与量子信息存储性能

铁基混合价配合物由于电子离域而表现出特殊磁电性能，引起了广泛的研究兴趣。然而，合成与表征纳米尺寸的高核数混合价铁簇，研究其电子离域行为及其磁电性质具有极大挑战性。本项目拟发展通用组装方法，构筑具有普鲁士蓝电子结构的高核铁混合价团簇。应用配体工程策略调控团簇核数与拓扑，以及簇际相互作用规律；通过调节配体场的强度、控制铁金属中心部分氧化还原及其它合成条件实现高核数铁簇内部过渡金属d轨道之间的电子转移乃至电子离域行为，获得具有电子离域特征的高核数混合价铁基团簇，并采用合适的外界刺激条件研究影响金属中心电子定域－离域的物理和化学因素；通过调控合成条件与外界刺激，探索混合价团簇化合物中分子与电子结构性质的多级演化规律；研究电子转移引起的电荷多稳态性质，以发展新型电子离域型QCA分子团簇在量子信息材料领域的应用。

Iron-based mixed valence complexes show special magnetic and electric properties due to electron delocalization, which has attracted extensive research interest. However, it is a great challenge to synthesize and characterize nano-sized high-nuclearity mixed valence iron clusters and to study their electron delocalization behavior and the magnetic and electric properties related to their electronic properties. In this project, we will develop the universal method of molecular self-assembly to construct Prussian blue mixed valence clusters by molecular self-assembly method, and use ligand engineering strategy to control the nuclearity and topology of clusters, as well as the interaction between clusters; by adjusting the intensity of ligand field, controlling the partial oxidation-reduction of metal center and other synthesis conditions, we can realize the electron transfer between transition metal d orbitals in high core iron clusters. In this project, the mechanism of electron localization and delocalization in mixed valence iron clusters is discussed. The physical and chemical factors affecting electron localization and delocalization in metal centers are studied by using appropriate external stimulation conditions. The multilevel evolution of molecular and electronic structural properties in mixed valence iron clusters is explored by adjusting the synthesis conditions and external stimulation. The electron transfer induced charge bistability is investigated in order to develop new electron delocalized QCA molecular clusters and their applications in the field of quantum information materials.