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Molecular Lifting, Twisting, and Curling during Metal-Assisted Polycyclic Hydrocarbon Dehydrogenation

Curcio, D; Omiciuolo, L; Pozzo, M; Lacovig, P; Lizzit, S; Jabeen, N; Petaccia, L; ... Baraldi, A; + view all (2016) Molecular Lifting, Twisting, and Curling during Metal-Assisted Polycyclic Hydrocarbon Dehydrogenation. Journal of the American Chemical Society , 138 (10) pp. 3395-3402. 10.1021/jacs.5b12504. Green open access

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Abstract

The atomistic understanding of the dissociation mechanisms for large molecules adsorbed on surfaces is still a challenge in heterogeneous catalysis. This is especially true for polycyclic aromatic hydrocarbons, which represent an important class of organic compounds used to produce novel graphene-based architectures. Here, we show that coronene molecules adsorbed on Ir(111) undergo major conformational changes during dissociation. They first tilt upward with respect to the surface, still keeping their planar configuration, and subsequently experience a rotation, which changes the molecular axis orientation. Upon lifting, the internal C-C strain is initially relieved; as the dehydrogenation proceeds, the molecules experience a progressive increase in the average interatomic distance and gradually settle to form dome-shaped nanographene flakes. Our results provide important insight into the complex mechanism of molecular breakup, which could have implications in the synthesis of new carbon-based nanostructured materials.

Type: Article
Title: Molecular Lifting, Twisting, and Curling during Metal-Assisted Polycyclic Hydrocarbon Dehydrogenation
Location: United States
Open access status: An open access version is available from UCL Discovery
DOI: 10.1021/jacs.5b12504
Publisher version: http://dx.doi.org/10.1021/jacs.5b12504
Language: English
Additional information: Copyright © 2016 American Chemical Society. This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of the American Chemical Society, copyright © American Chemical Society after peer review and technical editing by the publisher.To access the final edited and published work see: http://dx.doi.org/10.1021/jacs.5b12504.
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Earth Sciences
URI: https://discovery.ucl.ac.uk/id/eprint/1478116
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