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

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The influence of coronene super-hydrogenation on the coronene-graphite interaction. / Skov, Anders W.; Andersen, Mie; Thrower, John D.; Jorgensen, Bjarke; Hammer, Bjork; Hornekaer, Liv.

In: Journal of Chemical Physics, Vol. 145, No. 17, 174708, 2016.

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

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@article{5770005042e94dc79f98f5e679065046,
title = "The influence of coronene super-hydrogenation on the coronene-graphite interaction",
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 pi-electrons. (C) 2016 Author(s).",
keywords = "POLYCYCLIC AROMATIC-HYDROCARBONS, INFRARED-EMISSION BANDS, MOLECULAR-HYDROGEN, H-2 FORMATION, ASTROPHYSICAL IMPLICATIONS, CATALYTIC ROLE, HOT CAPILLARY, CLUSTERS, FEATURES, CATIONS",
author = "Skov, {Anders W.} and Mie Andersen and Thrower, {John D.} and Bjarke Jorgensen and Bjork Hammer and Liv Hornekaer",
year = "2016",
doi = "10.1063/1.4966259",
language = "English",
volume = "145",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "AMER INST PHYSICS",
number = "17",

}

RIS

TY - JOUR

T1 - The influence of coronene super-hydrogenation on the coronene-graphite interaction

AU - Skov, Anders W.

AU - Andersen, Mie

AU - Thrower, John D.

AU - Jorgensen, Bjarke

AU - Hammer, Bjork

AU - Hornekaer, Liv

PY - 2016

Y1 - 2016

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 pi-electrons. (C) 2016 Author(s).

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 pi-electrons. (C) 2016 Author(s).

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

U2 - 10.1063/1.4966259

DO - 10.1063/1.4966259

M3 - Journal article

C2 - 27825229

VL - 145

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 17

M1 - 174708

ER -