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Condensed Matter, Materials Science, cond-mat.mtrl-sci, Physics, Chemical Physics, physics.chem-ph, Physics, Computational Physics, physics.comp-ph
Abstract:
Sulphur vacancies in MoS2 on Au(111) have been shown to be negatively charged as reflected by a Kondo resonance. Here, we use scanning tunneling microscopy to show that these vacancies serve as anchoring sites for thiol-based molecules (CF3-3P-SH) with two distinct reaction products, one of them showing a Kondo resonance. Based on comparisons with density-functional theory (DFT) calculations, including a random structure search and computation of energies and electronic properties at a hybrid exchange-correlation functional level, we conclude that both anchored molecules are charge neutral. One of them is an anchored intact CF3-3P-SH molecule while the other one is the result of catalytically activated dehydrogenation to CF3-3P-S with subsequent anchoring. Our investigations highlight a perspective of functionalizing defects with thiol-terminated molecules that can be equipped with additional functional groups, such as charge donor- or acceptor-moieties, switching units or magnetic centers.
