Theoretical Insights into the Adsorption of Rare-Earth-Containing Single-Molecule Magnets on Solid Surfaces

Single-molecule magnets (SMMs) offer stable quantum objectscapableof exhibiting diverse magnetic states on the nanoscale, making thempromising candidates for storing and processing quantized informationat the molecular level. While substantial progress has been made instudying isolated SMMs over the past three decades, with particularemphasis on complexes containing rare-earth ions and endohedral metallofullerenes,the design of stable SMMs on solid surfaces remains a significantchallenge for their practical application in electronic devices. Inthis Perspective, we reviewed recent advancements of SMMs on suitablesolid surfaces that can retain and even enhance their magnetic properties.We discuss promising SMMs and the relevant physical parameters thatcontribute to their magnetic properties. By employing first-principlesdensity functional theory methodologies, we primarily explore theintricate interactions between SMMs and surfaces, emphasizing theneed for further theoretical investigations to bridge the gap andenable the design of functional SMMs on surfaces.