Surface curvature effects in neutral and protonated water clusters: insights from DFT and energy decomposition analysis†

Key Points

• The aim is to explore how surface curvature affects interactions between polycyclic aromatic hydrocarbons and water clusters.
• Used density functional theory to evaluate interactions
• Analyzed energy decomposition to understand interaction mechanisms
• Considered both neutral and cationic forms of water clusters
• Distinct interaction patterns observed based on carbon surface curvature
• Neutral and cationic clusters showed varied responses
• Insights suggest implications for interstellar chemistry