Rotaxane-Based Single Molecule Junctions for Memory Applications

As electronic components approach their fundamental physical limits, molecular electronics offer a promising alternative for next-generation computing and memory technologies. This simulative study explores the potential of rotaxane-based Single Molecule Junctions (SMJs) for memory applications. Through a combination of Molecular Dynamics (MD) simulations and Metadynamics (MetaD) analysis, we identify two distinct molecular states capable of encoding binary information. The energetic barriers to state transitions are evaluated, revealing the mechanisms for data encoding. Furthermore, electrical transport calculation demonstrates a significant current difference between the two configurations, supporting the feasibility of a current-driven readout for conformational-based memory. Our findings highlight the potential of rotaxane-based SMJs for non-volatile, high-density, low-power memory storage, positioning them as strong candidates for future molecular memories in nanocomputing applications.