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The influence of coronene super-hydrogenation on the coronene-graphite interaction
Anders W Skov1, Mie Andersen2, John D Thrower3
1Department of Physics and Astronomy and Interdisciplinary Nanoscience Center (iNANO), Aarhus University, 8000 Aarhus C, Denmark.
Abstract:
The changes in the strength of the interaction between the polycyclic aromatic hydrocarbon, coronene, and graphite as a function of the degree of super-hydrogenation of the coronene molecule are investigated using temperature programmed desorption. A decrease in binding energy is observed for increasing degrees of super-hydrogenation, from 1.78 eV with no additional hydrogenation to 1.43 eV for the fully super-hydrogenated molecule. Density functional theory calculations using the optB88-vdW functional suggest that the decrease in binding energy is mostly due to an increased buckling of the molecule rather than the associated decrease in the number of π-electrons.
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