The influence of coronene super-hydrogenation on the coronene-graphite interaction

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 increa...

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Veröffentlicht in:The Journal of chemical physics 2016-11, Vol.145 (17), p.174708-174708
Hauptverfasser: Skov, Anders W., Andersen, Mie, Thrower, John D., Jørgensen, Bjarke, Hammer, Bjørk, Hornekær, Liv
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Binding energy
Density functional theory
Graphite
Hydrogenation
Physics
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container_end_page 174708
container_issue 17
container_start_page 174708
container_title The Journal of chemical physics
container_volume 145
creator Skov, Anders W.
Andersen, Mie
Thrower, John D.
Jørgensen, Bjarke
Hammer, Bjørk
Hornekær, Liv
description 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.
doi_str_mv 10.1063/1.4966259
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source AIP Journals Complete; Alma/SFX Local Collection
subjects Binding energy
Density functional theory
Graphite
Hydrogenation
Physics
title The influence of coronene super-hydrogenation on the coronene-graphite interaction
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