The influence of coronene super-hydrogenation on the coronene-graphite interaction.
J Chem Phys, 2016/11/07;145(17):174708.
Skov AW[1], Andersen M[2], Thrower JD[3], Jørgensen B[4], Hammer B[1], Hornekær L[1]
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PMID: 27825229
Impact factor: 4.304
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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