Photoemission core-level shifts reveal the thiolate-Au(111) interface
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چکیده
The nature of the thiolate/Au 111 interface is a long-standing puzzle. It has been suggested that thiolates drive surface reconstruction, however, a consensus regarding the adsorption configuration is missing. Herein, the density-functional theory is used to evaluate surface core-level shifts SCLSs for methyl thiolates on Au 111 assuming a representative set of different surface reconstructions. The SCLSs are found to provide sensitive fingerprints of the anchoring configuration, and it is only thiolate adsorption in the form of MeS-AuSMe complexes that can be reconciled with experimental data.
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تاریخ انتشار 2010