Adsorption of molecular hydrogen on coronene with a new potential energy surface

文献情報

出版日 2017-09-05

DOI 10.1039/C7CP03819D

インパクトファクター 3.676

著者

Massimiliano Bartolomei, Ricardo Pérez de Tudela, Kilian Arteaga, Tomás González-Lezana, Marta I. Hernández, José Campos-Martínez, Pablo Villarreal, Javier Hernández-Rojas, José Bretón

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要旨

Benchmark interaction energies between coronene, C24H12, and molecular hydrogen, H2, have been computed by means of high level electronic structure calculations. Binding energies, equilibrium distances and strengths of the long range attraction, evaluated for the basic configurations of the H2–C24H12 complex, indicate that the system is not too affected by the relative orientations of the diatom, suggesting that its behavior can be approximated to that of a pseudoatom. The obtained energy profiles have confirmed the noncovalent nature of the bonding and serve to tune-up the parameters of a new force field based on the atom-bond approach which correctly describes the main features of the H2–coronene interaction. The structure and binding energies of (para-H2)N–coronene clusters have been investigated with an additive model for the above mentioned interactions and exploiting basin-hopping and path integral Monte Carlo calculations for N = 1–16 at T = 2 K. Differences with respect to the prototypical (rare gas)N–coronene aggregates have been discussed.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Adsorption of molecular hydrogen on coronene with a new potential energy surface

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