Molecular Dissociation on the SiC(0001) 3×3 Surface.
In the framework of density functional theory, the adsorption of the halogenated polycyclic aromatic hydrocarbon 2,11-diiodohexabenzocoronene (HBC-I2) on the SiC(0001) 3×3 surface has been investigated. Nondissociative and dissociative molecular adsorption is considered, and simulated scanning tunneling microscopy (STM) images are compared with the corresponding experimental observations. Calculations show that dissociative adsorption is favorable and reveal the crucial importance of the extended flat carbon core on molecule-surface interactions in dissociative adsorption; the iodine atom-surface interaction is of minor importance. Indeed, removing iodine atoms does not significantly affect the STM images of the central part of the molecule. This study shows that the dissociation of large halogenated polycyclic aromatic hydrocarbon molecules can occur on the SiC surface. This opens up interesting perspectives in the chemical reactivity and functionalization of wide band gap semiconductors.
IS2M, CNRS UMR 7361, UHA, 3b rue A. Werner, 68057, Mulhouse Cedex, France.
Philippe
P
Sonnet
IS2M, CNRS UMR 7361, UHA, 3b rue A. Werner, 68057, Mulhouse Cedex, France.
Louise
L
Stauffer
Department of Chemistry and IRIS Adlershof, Humboldt-Universität zu Berlin, Brook-Taylor-Str. 2, 12489, Berlin, Germany.
Marie
M
Gille
Department of Chemistry and IRIS Adlershof, Humboldt-Universität zu Berlin, Brook-Taylor-Str. 2, 12489, Berlin, Germany.
David
D
Bléger
Department of Chemistry and IRIS Adlershof, Humboldt-Universität zu Berlin, Brook-Taylor-Str. 2, 12489, Berlin, Germany.
Stefan
S
Hecht
ISMO, CNRS UMR 8214, Université Paris Sud, Univ Paris-Saclay, Bât. 210, 91405, Orsay, France.|Laboratoire Gulliver UMR 7083 and, Institut Pierre Gilles de Gennes (IPGG), Laboratoire MMN, ESPCI, 6, rue Jean Calvin, 75005, Paris, France.
Cesare
C
Cejas
ISMO, CNRS UMR 8214, Université Paris Sud, Univ Paris-Saclay, Bât. 210, 91405, Orsay, France.
Gérald
G
Dujardin
ISMO, CNRS UMR 8214, Université Paris Sud, Univ Paris-Saclay, Bât. 210, 91405, Orsay, France.
Andrew J
AJ
Mayne
adsorption; density functional calculations; hydrocarbons; silicon; surface chemistry