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 af dette arbejde

Publikation: Bidrag til tidsskrift/Konferencebidrag i tidsskrift /Bidrag til avis › Tidsskriftartikel › Forskning › peer review

10 Citationer (Scopus)

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.

Originalsprog	Engelsk
Artikelnummer	174708
Tidsskrift	Journal of Chemical Physics
Vol/bind	145
Nummer	17
Antal sider	6
ISSN	0021-9606
DOI	https://doi.org/10.1063/1.4966259
Status	Udgivet - 7 nov. 2016

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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 π-electrons.",

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",

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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

Y1 - 2016/11/7

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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U2 - 10.1063/1.4966259

DO - 10.1063/1.4966259

M3 - Journal article

C2 - 27825229

SN - 0021-9606

VL - 145

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 17

M1 - 174708

ER -

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

Abstract

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