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

Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

DOI

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 languageEnglish
Article number174708
JournalJournal of Chemical Physics
Volume145
Issue17
Number of pages6
ISSN0021-9606
DOIs
Publication statusPublished - 2016

    Research areas

  • POLYCYCLIC AROMATIC-HYDROCARBONS, INFRARED-EMISSION BANDS, MOLECULAR-HYDROGEN, H-2 FORMATION, ASTROPHYSICAL IMPLICATIONS, CATALYTIC ROLE, HOT CAPILLARY, CLUSTERS, FEATURES, CATIONS

See relations at Aarhus University Citationformats

ID: 107312940