Abstract:In the framework of density functional theory, the adsorption of the halogenated polycyclic aromatic hydrocarbon 2,11-diiodohexabenzocoronene (HBC-I ) 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 c… Show more
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