Enhancing Magnetic Hysteresis in Single-Molecule Magnets by Ligand Functionalization

Single-molecule magnets (SMMs) are molecules that can store binary data and might serve in future ultra-high-density information storage devices. This property arises from the combination of molecular shape and metal-based unpaired electrons, and the specific shapes required are known for many elements, but the upper performance limit using these design specifications is approaching. The next frontier for improved performance is determination and prevention of pathways for memory loss. In SMMs, these are molecular vibrations, and so in this work, we describe an improved SMM over a previous design and employ our recently developed computational approach to probe how molecular vibrations contribute to memory loss. Studies like this are not only crucial to develop new design criteria for mitigating vibrational memory loss in SMMs but also contribute to the fundamental understanding of electron-vibration coupling, which is crucial in areas, such as superconductivity, photosynthesis, and catalysis.