Unveiling Correlations in Metal-Organic Interface Properties A Computational Exploration of Alternant and Non-Alternant π-Electron Systems.

Metal-organic interfaces are critical in organic electronic devices, influencing key performance properties. Understanding these relationships is essential for improving such devices. Polycyclic conjugated hydrocarbons (PCHs) with alternant and non-alternant topologies are promising candidates for exploring these interfaces since they show physisorption and chemisorption, respectively.