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- Publisher
- Springer Journals
- Copyright
- Copyright © 2010 by EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg
- Subject
- Physics; Solid State Physics; Fluid- and Aerodynamics; Statistical Physics, Dynamical Systems and Complexity; Physics, general; Condensed Matter Physics
- ISSN
- 1434-6028
- eISSN
- 1434-6036
- DOI
- 10.1140/epjb/e2010-00038-1
- Publisher site
- See Article on Publisher Site
Abstract
The mechanisms for the dehydrogenation reaction of cyclohexaphenylene at a copper surface are investigated with the help of density functional theory and metadynamics. Our results represent a showcase for an approach that describes the surface using many-body classical potentials and molecule-surface interactions with a van der Waals model. Starting from the experimental observation that dispersion-assisted mechanisms are at least as important as catalytic processes for the description of the reaction, we fully describe the former, we identify intermediate states and estimate the free energy barriers that characterize the reaction.
Journal
The European Physical Journal B - Condensed Matter and Complex Systems – Springer Journals
Published: May 1, 2010