Water confinement in small polycyclic aromatic hydrocarbons

Alon Zamir, Estefania Rossich Molina, Musahid Ahmed, Tamar Stein*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

1 Scopus citations


The confinement of water molecules is vital in fields from biology to nanotechnology. The conditions allowing confinement in small finite polycyclic aromatic hydrocarbons (PAHs) are unclear, yet are crucial for understanding confinement in larger systems. Here, we report a computational study of water cluster confinement within PAHs dimers. Our results serve as a model for larger carbon allotropes and for understanding molecular interactions in confined systems. We identified size and structural motifs allowing confinement and demonstrated the motifs in various PAHs systems. We show that optimal OH⋯π interactions between water clusters and the PAH dimer permit optimal confinement to occur. However, the lack of such interactions leads to the formation of CH⋯O interactions, resulting in less ideal confinement. Confinement of layered clusters is also possible, provided that the optimal OH⋯π interactions are conserved.

Original languageAmerican English
Pages (from-to)28788-28793
Number of pages6
JournalPhysical Chemistry Chemical Physics
Issue number47
StatePublished - 8 Nov 2022

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© 2022 The Royal Society of Chemistry.


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