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Ballistic Diffusion in Polyaromatic Hydrocarbons on Graphite

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Cavendish Laboratory, University of Cambridge, J. J. Thomson Avenue, CB3 0HE Cambridge, United Kingdom
Department of Chemistry, University of Surrey, GU2 7XH Guildford, United Kingdom
§ Institut Laue-Langevin, 71 Avenue des Martyrs, CS 20156, F-38042 Grenoble Cedex 9, France
Instituto de Física Fundamental, Consejo Superior de Investigaciones Científicas, Serrano 123, E-28006 Madrid, Spain
*E-mail: [email protected]. Tel: +44 (0)1223 337279
Cite this: J. Phys. Chem. Lett. 2016, 7, 24, 5285–5290
Publication Date (Web):December 2, 2016
https://doi.org/10.1021/acs.jpclett.6b02305
Copyright © 2016 American Chemical Society

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    Abstract

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    This work presents an experimental picture of molecular ballistic diffusion on a surface, a process that is difficult to pinpoint because it generally occurs on very short length scales. By combining neutron time-of-flight data with molecular dynamics simulations and density functional theory calculations, we provide a complete description of the ballistic translations and rotations of a polyaromatic hydrocarbon (PAH) adsorbed on the basal plane of graphite. Pyrene, C16H10, adsorbed on graphite is a unique system, where at relative surface coverages of about 10–20% its mean free path matches the experimentally accessible time/space scale of neutron time-of-flight spectroscopy (IN6 at the Institut Laue-Langevin). The comparison between the diffusive behavior of large and small PAHs such as pyrene and benzene adsorbed on graphite brings a strong experimental indication that the interaction between molecules is the dominating mechanism in the surface diffusion of polyaromatic hydrocarbons adsorbed on graphite.

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    The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.jpclett.6b02305.

    • Details of the sample preparation, the MD simulations, and the DFT calculations; description of the ballistic translational-rotational analytical model, the fit of the experimental data, and the MD simulated trajectories; results of the DFT calculations. (PDF)

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