Development and Prospects in the Structure and Performance of Lanthanide Single-Molecule Magnets

Single molecule magnets (SMMs) constitute a pivotal class of nanoscale molecular magnets with promising potential across various domains such as high-density information storage, quantum computing, and spin electron devices. Among these, lanthanide-based SMMs have garnered significant attention in recent research due to their distinctive magnetic and coordination properties, offering prospects for substantial advancements in information storage technologies. Over the past three decades, considerable efforts have been directed toward developing novel SMMs characterized by substantial anisotropy barrier and blocking temperature, leading to significant strides in the field. This perspective delves into the latest developments in the structure and performance of lanthanide SMMs, providing valuable insights into optimizing their functionality. The pivotal roles of ligands and central atoms in modulating the anisotropy of SMMs are emphasized alongside strategies to augment magnetic anisotropy and explore their potential surface applications. Additionally, this perspective explores the fusion of theoretical research with machine learning methodologies to identify highly anisotropic SMMs, thereby outlining a roadmap for optimizing the functionality of lanthanide-based SMMs.