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

Anders W. Skov; Mie Andersen; John D. Thrower; Bjarke Jorgensen; Bjork Hammer; Liv Hornekaer

doi:10.1063/1.4966259

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

Anders W. Skov, Mie Andersen, John D. Thrower, Bjarke Jorgensen, Bjork Hammer, Liv Hornekaer^*

^*Corresponding author for this work

Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review

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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.

Original language	English
Article number	174708
Journal	Journal of Chemical Physics
Volume	145
Issue	17
Number of pages	6
ISSN	0021-9606
DOIs	https://doi.org/10.1063/1.4966259
Publication status	Published - 7 Nov 2016

Keywords

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

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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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AU - Skov, Anders W.

AU - Andersen, Mie

AU - Thrower, John D.

AU - Jorgensen, Bjarke

AU - Hammer, Bjork

AU - Hornekaer, Liv

PY - 2016/11/7

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N2 - 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.

AB - 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.

KW - POLYCYCLIC AROMATIC-HYDROCARBONS

KW - INFRARED-EMISSION BANDS

KW - MOLECULAR-HYDROGEN

KW - H-2 FORMATION

KW - ASTROPHYSICAL IMPLICATIONS

KW - CATALYTIC ROLE

KW - HOT CAPILLARY

KW - CLUSTERS

KW - FEATURES

KW - CATIONS

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DO - 10.1063/1.4966259

M3 - Journal article

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JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

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M1 - 174708

ER -

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

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Keywords

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