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

Murillo Halo Queiroz; Bruno Sampaio; Celine Nieuwland; Célia Fonseca Guerra; Tiago Vinicius Alves; Roberto Rivelino

doi:10.1039/d6cp00702c

January 1, 2026Physical Chemistry Chemical Physics

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

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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

Implication

Observations reveal distinct interactions of polycyclic aromatic hydrocarbons with water clusters, indicating environmental implications.

Abstract

Polycyclic aromatic hydrocarbons (PAHs), abundant in interstellar cold dust grains, exhibit distinct interactions with neutral and cationic water clusters depending on carbon surface curvature. To investigate these effects, we have...

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Cite This Study

Queiroz et al. (2026) studied this question.

synapsesocial.com/papers/69e320cc40886becb653febf https://doi.org/10.1039/d6cp00702c

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

Key Points

Implication

Abstract

Discussion

Cite This Study

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

Key Points

Implication

Abstract

Discussion

Cite This Study

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