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- W2556770083 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." @default.
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- W2556770083 date "2016-11-07" @default.
- W2556770083 modified "2023-09-27" @default.
- W2556770083 title "The influence of coronene super-hydrogenation on the coronene-graphite interaction" @default.
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- W2556770083 doi "https://doi.org/10.1063/1.4966259" @default.
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