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

Skov AW, Andersen M., Thrower JD, Jørgensen B., Hammer B., Hornekær L.

Research article (journal) | Peer reviewed

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.

Details about the publication

JournalJournal of Chemical Physics
Volume145
Issue17
StatusPublished
Release year2016
Language in which the publication is writtenEnglish
DOI10.1063/1.4966259

Authors from the University of Münster

Thrower, John
Workgroup Ultrafast Dynamics on Interfaces Experiment (Prof. Zacharias)