The influence of coronene super-hydrogenation on the coronene-graphite interaction.
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.
Department of Physics and Astronomy and Interdisciplinary Nanoscience Center (iNANO), Aarhus University, 8000 Aarhus C, Denmark.
Anders W
AW
Skov
Chair for Theoretical Chemistry and Catalysis Research Center, Technische Universität München, Lichtenbergstr. 4, D-85747 Garching, Germany.
Mie
M
Andersen
Physikalisches Institut, Westfälische Wilhelms-Universität, Münster, Germany.
John D
JD
Thrower
Newtec Engineering A/S, Stærmosegårdsvej 18, 5230 Odense M, Denmark.
Bjarke
B
Jørgensen
Department of Physics and Astronomy and Interdisciplinary Nanoscience Center (iNANO), Aarhus University, 8000 Aarhus C, Denmark.
Bjørk
B
Hammer
Department of Physics and Astronomy and Interdisciplinary Nanoscience Center (iNANO), Aarhus University, 8000 Aarhus C, Denmark.
Liv
L
Hornekær