Although clusters made of polycyclic aromatic hydrocarbon and water monomers are relevant objects in both atmospheric and astrophysical science, little is known about their energetic and structural properties. In this work, we perform global explorations of the potential energy landscapes of neutral clusters made of two pyrene units and one to ten water molecules using a density-functional-based tight-binding (DFTB) potential followed by local optimizations at the density-functional theory level. We discuss the binding energies with respect to various dissociation channels. It shows that cohesion energies of the water clusters interacting with a pyrene dimer are larger than those of the pure water clusters, reaching for the largest clusters an asymptotic limit similar to that of pure water clusters and that, although the hexamer and octamer can be considered magic numbers for isolated water clusters, it is not the case anymore when they are interacting with a pyrene dimer. Ionization potentials are also computed by making use of the configuration interaction extension of DFTB, and we show that in cations, the charge is mostly carried by the pyrene molecules.
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21 March 2023
Research Article|
March 20 2023
Structures and stabilities of PAH clusters solvated by water aggregates: The case of the pyrene dimer
Special Collection:
Modern Semiempirical Electronic Structure Methods
H. Leboucher
;
H. Leboucher
(Investigation, Visualization, Writing – original draft, Writing – review & editing)
Laboratoire de Chimie et Physique Quantiques LCPQ/FERMI, UMR5626, Université de Toulouse (UPS) and CNRS
, 118 Route de Narbonne, F-31062 Toulouse, France
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A. Simon
;
A. Simon
(Supervision, Writing – original draft, Writing – review & editing)
Laboratoire de Chimie et Physique Quantiques LCPQ/FERMI, UMR5626, Université de Toulouse (UPS) and CNRS
, 118 Route de Narbonne, F-31062 Toulouse, France
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M. Rapacioli
M. Rapacioli
a)
(Software, Supervision, Writing – original draft, Writing – review & editing)
Laboratoire de Chimie et Physique Quantiques LCPQ/FERMI, UMR5626, Université de Toulouse (UPS) and CNRS
, 118 Route de Narbonne, F-31062 Toulouse, France
a)Author to whom correspondence should be addressed: [email protected]
Search for other works by this author on:
H. Leboucher
M. Rapacioli
a)
Laboratoire de Chimie et Physique Quantiques LCPQ/FERMI, UMR5626, Université de Toulouse (UPS) and CNRS
, 118 Route de Narbonne, F-31062 Toulouse, France
a)Author to whom correspondence should be addressed: [email protected]
Note: This paper is part of the JCP Special Topic on Modern Semiempirical Electronic Structure Methods.
J. Chem. Phys. 158, 114308 (2023)
Article history
Received:
December 20 2022
Accepted:
February 27 2023
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Citation
H. Leboucher, A. Simon, M. Rapacioli; Structures and stabilities of PAH clusters solvated by water aggregates: The case of the pyrene dimer. J. Chem. Phys. 21 March 2023; 158 (11): 114308. https://doi.org/10.1063/5.0139482
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