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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 pi-electrons. (C) 2016 Author(s).
Original language | English |
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Article number | 174708 |
Journal | Journal of Chemical Physics |
Volume | 145 |
Issue | 17 |
Number of pages | 6 |
ISSN | 0021-9606 |
DOIs | |
Publication status | Published - 2016 |
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