Eur. Phys. J. B 75, 65-70 (2010)
https://doi.org/10.1140/epjb/e2010-00038-1

A simple approach for describing metal-supported cyclohexaphenylene dehydrogenation

Hybrid classical/DFT metadynamics simulations

¹ Empa, Swiss Federal Laboratories for Materials Testing and Research, nanotech@surfaces Laboratory, 8600 Dübendorf and, 3502 Thun, Switzerland
² IBM Zurich Research Laboratory, 8803 Rüschlikon, Switzerland

Corresponding author: daniele.passerone@empa.ch

Received: 7 November 2009
Published online: 2 February 2010

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.