title: The sequence to hydrogenate coronene cations: A journey guided by magic numbers.
abstract: The understanding of hydrogen attachment to carbonaceous surfaces is essential to a wide variety of research fields and technologies such as hydrogen storage for transportation, precise localization of hydrogen in electronic devices and the formation of cosmic H2. For coronene cations as prototypical Polycyclic Aromatic Hydrocarbon (PAH) molecules, the existence of magic numbers upon hydrogenation was uncovered experimentally. Quantum chemistry calculations show that hydrogenation follows a site-specific sequence leading to the appearance of cations having 5, 11, or 17 hydrogen atoms attached, exactly the magic numbers found in the experiments. For these closed-shell cations, further hydrogenation requires appreciable structural changes associated with a high transition barrier. Controlling specific hydrogenation pathways would provide the possibility to tune the location of hydrogen attachment and the stability of the system. The sequence to hydrogenate PAHs, leading to PAHs with magic numbers of H atoms attached, provides clues to understand that carbon in space is mostly aromatic and partially aliphatic in PAHs. PAH hydrogenation is fundamental to assess the contribution of PAHs to the formation of cosmic H2.
authors.affiliation: Kapteyn Astronomical Institute, University of Groningen, P.O. Box 800, NL 9700 AV Groningen, The Netherlands.|Leiden Observatory, Leiden University, P.O. Box 9513, NL 2300 RA Leiden, The Netherlands.
authors.forename: Stéphanie
authors.initials: S
authors.lastname: Cazaux
authors.affiliation: Kapteyn Astronomical Institute, University of Groningen, P.O. Box 800, NL 9700 AV Groningen, The Netherlands.|Zernike Institute for Advanced Materials, University of Groningen, Nijenborgh 4, 9747AG Groningen, The Netherlands.
authors.forename: Leon
authors.initials: L
authors.lastname: Boschman
authors.affiliation: Institut des Sciences Moléculaires d'Orsay, ISMO), CNRS, Univ Paris-Sud, Université Paris Saclay, F-91405 Orsay, France.
authors.forename: Nathalie
authors.initials: N
authors.lastname: Rougeau
authors.affiliation: Zernike Institute for Advanced Materials, University of Groningen, Nijenborgh 4, 9747AG Groningen, The Netherlands.|Max-Born-Institute, Max Born Strasse 2A, D-12489 Berlin, Germany.
authors.forename: Geert
authors.initials: G
authors.lastname: Reitsma
authors.affiliation: Zernike Institute for Advanced Materials, University of Groningen, Nijenborgh 4, 9747AG Groningen, The Netherlands.
authors.forename: Ronnie
authors.initials: R
authors.lastname: Hoekstra
authors.affiliation: Institut des Sciences Moléculaires d'Orsay, ISMO), CNRS, Univ Paris-Sud, Université Paris Saclay, F-91405 Orsay, France.
authors.forename: Dominique
authors.initials: D
authors.lastname: Teillet-Billy
authors.affiliation: Institut des Sciences Moléculaires d'Orsay, ISMO), CNRS, Univ Paris-Sud, Université Paris Saclay, F-91405 Orsay, France.
authors.forename: Sabine
authors.initials: S
authors.lastname: Morisset
authors.affiliation: Kapteyn Astronomical Institute, University of Groningen, P.O. Box 800, NL 9700 AV Groningen, The Netherlands.
authors.forename: Marco
authors.initials: M
authors.lastname: Spaans
authors.affiliation: Zernike Institute for Advanced Materials, University of Groningen, Nijenborgh 4, 9747AG Groningen, The Netherlands.
authors.forename: Thomas
authors.initials: T
authors.lastname: Schlathölter
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