Direct Experimental Determination of Ag Adatom Locations in TCNQ-Ag 2D Metal-Organic Framework on Ag(111)

A previous investigation of the structure of TCNQ adsorbed on Ag(111) using normal-incidence X-ray standing waves (NIXSW) and density functional theory (DFT) provided indirect evidence that Ag adatoms must be incorporated into the molecular overlayer. New surface X-ray diffraction (SXRD) results, presented here, provide direct evidence for the presence and location of these Ag adatoms and clearly distinguishes between two alternative models of the adatom registry favored by two different DFT studies.

Automated summary

Surface X-ray diffraction (SXRD) experiments provide direct evidence for the incorporation of Ag adatoms into the TCNQ molecular overlayer. This finding confirms the previous indirect evidence obtained from normal-incidence X-ray standing waves (NIXSW) experiments and density functional theory (DFT) calculations.