Identification of stable configurations in the superhydrogenation sequence of polycyclic aromatic hydrocarbon molecules

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Identification of stable configurations in the superhydrogenation sequence of polycyclic aromatic hydrocarbon molecules. / Jensen, Pernille A.; Leccese, Mirko; Simonsen, Frederik D.S.; Skov, Anders W.; Bonfanti, Matteo; Thrower, John D.; Martinazzo, Rocco; Hornekær, Liv.

In: Monthly Notices of the Royal Astronomical Society, Vol. 486, No. 4, 07.2019, p. 5492-5498.

Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

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Jensen, PA, Leccese, M, Simonsen, FDS, Skov, AW, Bonfanti, M, Thrower, JD, Martinazzo, R & Hornekær, L 2019, 'Identification of stable configurations in the superhydrogenation sequence of polycyclic aromatic hydrocarbon molecules', Monthly Notices of the Royal Astronomical Society, vol. 486, no. 4, pp. 5492-5498. https://doi.org/10.1093/mnras/stz1202

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Jensen, Pernille A. ; Leccese, Mirko ; Simonsen, Frederik D.S. ; Skov, Anders W. ; Bonfanti, Matteo ; Thrower, John D. ; Martinazzo, Rocco ; Hornekær, Liv. / Identification of stable configurations in the superhydrogenation sequence of polycyclic aromatic hydrocarbon molecules. In: Monthly Notices of the Royal Astronomical Society. 2019 ; Vol. 486, No. 4. pp. 5492-5498.

Bibtex

@article{138fc3c308dc4b4e89d3f722b95cb85e,
title = "Identification of stable configurations in the superhydrogenation sequence of polycyclic aromatic hydrocarbon molecules",
abstract = "Superhydrogenated polycyclic aromatic hydrocarbon (PAH) molecules have been demonstrated to act as catalysts for molecular hydrogen formation under interstellar conditions. Here we present combined thermal desorption mass spectrometry measurements and density functional theory calculations that reveal the most stable configurations in the superhydrogenation sequence of the PAH molecule coronene (C24H12). Specifically, the experiments demonstrate the presence of stable configurations of superhydrogenated coronene at specific hydrogenation levels of 2, 10, 14, 18, and 24 extra hydrogen atoms. Density functional theory calculations of binding energies and barrier heights explain why these configurations are particularly stable and provide new insights into the superhydrogenation process of PAH molecules under interstellar conditions. Furthermore, an experimental cross-section for the first hydrogen atom addition to the neutral coronene molecule of σadd = 2.7+2.7-0.9 × 10-2 A2 is derived from the experimental hydrogenation data.",
keywords = "ISM: clouds, ISM: molecules, Photodissociation region",
author = "Jensen, {Pernille A.} and Mirko Leccese and Simonsen, {Frederik D.S.} and Skov, {Anders W.} and Matteo Bonfanti and Thrower, {John D.} and Rocco Martinazzo and Liv Hornek{\ae}r",
year = "2019",
month = "7",
doi = "10.1093/mnras/stz1202",
language = "English",
volume = "486",
pages = "5492--5498",
journal = "Royal Astronomical Society. Monthly Notices",
issn = "0035-8711",
publisher = "Oxford University Press",
number = "4",

}

RIS

TY - JOUR

T1 - Identification of stable configurations in the superhydrogenation sequence of polycyclic aromatic hydrocarbon molecules

AU - Jensen, Pernille A.

AU - Leccese, Mirko

AU - Simonsen, Frederik D.S.

AU - Skov, Anders W.

AU - Bonfanti, Matteo

AU - Thrower, John D.

AU - Martinazzo, Rocco

AU - Hornekær, Liv

PY - 2019/7

Y1 - 2019/7

N2 - Superhydrogenated polycyclic aromatic hydrocarbon (PAH) molecules have been demonstrated to act as catalysts for molecular hydrogen formation under interstellar conditions. Here we present combined thermal desorption mass spectrometry measurements and density functional theory calculations that reveal the most stable configurations in the superhydrogenation sequence of the PAH molecule coronene (C24H12). Specifically, the experiments demonstrate the presence of stable configurations of superhydrogenated coronene at specific hydrogenation levels of 2, 10, 14, 18, and 24 extra hydrogen atoms. Density functional theory calculations of binding energies and barrier heights explain why these configurations are particularly stable and provide new insights into the superhydrogenation process of PAH molecules under interstellar conditions. Furthermore, an experimental cross-section for the first hydrogen atom addition to the neutral coronene molecule of σadd = 2.7+2.7-0.9 × 10-2 A2 is derived from the experimental hydrogenation data.

AB - Superhydrogenated polycyclic aromatic hydrocarbon (PAH) molecules have been demonstrated to act as catalysts for molecular hydrogen formation under interstellar conditions. Here we present combined thermal desorption mass spectrometry measurements and density functional theory calculations that reveal the most stable configurations in the superhydrogenation sequence of the PAH molecule coronene (C24H12). Specifically, the experiments demonstrate the presence of stable configurations of superhydrogenated coronene at specific hydrogenation levels of 2, 10, 14, 18, and 24 extra hydrogen atoms. Density functional theory calculations of binding energies and barrier heights explain why these configurations are particularly stable and provide new insights into the superhydrogenation process of PAH molecules under interstellar conditions. Furthermore, an experimental cross-section for the first hydrogen atom addition to the neutral coronene molecule of σadd = 2.7+2.7-0.9 × 10-2 A2 is derived from the experimental hydrogenation data.

KW - ISM: clouds

KW - ISM: molecules

KW - Photodissociation region

UR - http://www.scopus.com/inward/record.url?scp=85067919562&partnerID=8YFLogxK

U2 - 10.1093/mnras/stz1202

DO - 10.1093/mnras/stz1202

M3 - Journal article

AN - SCOPUS:85067919562

VL - 486

SP - 5492

EP - 5498

JO - Royal Astronomical Society. Monthly Notices

JF - Royal Astronomical Society. Monthly Notices

SN - 0035-8711

IS - 4

ER -