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Molecular Dissociation on the SiC(0001) 3×3 Surface
Author(s) -
Sonnet Philippe,
Stauffer Louise,
Gille Marie,
Bléger David,
Hecht Stefan,
Cejas Cesare,
Dujardin Gérald,
Mayne Andrew J.
Publication year - 2016
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201600764
Subject(s) - dissociation (chemistry) , adsorption , scanning tunneling microscope , molecule , density functional theory , chemistry , chemical physics , hydrocarbon , photochemistry , polycyclic aromatic hydrocarbon , computational chemistry , materials science , nanotechnology , organic chemistry
In the framework of density functional theory, the adsorption of the halogenated polycyclic aromatic hydrocarbon 2,11‐diiodohexabenzocoronene (HBC‐I 2 ) 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.