Interaction energies and stabilities of heteroatom-containing aromatic compounds on graphite

Key Points

• This research aims to explore the stability and interaction energies of heteroatom-containing aromatic compounds with graphite.
• Analyzed stacked structures based on π–π stacking interactions.
• Examined polycyclic aromatic compounds with various heteroatoms.
• Utilized computational models to assess interactions with graphite.
• Identified specific trends in stability linked to heteroatom presence.
• Demonstrated that certain substitutions enhance interaction energies.
• Outlined implications for the design of novel materials based on these interactions.