(2√3x3)rect. phase of alkylthiolate self-assembled monolayers on Au(111): A symmetry-constrained structural solution

Low-energy electron-diffraction (LEED) patterns of the Au(111)(2 root 3x3)rect.-butylthiolate surface phase (a structure also seen in longer alkane chain thiolate self-assembled monolayers) show missing diffracted beams characteristic of glide symmetry, but do not show the larger set of missing beams found in surface x-ray diffraction (SXRD). The difference can be attributed to the greatly enhanced role of multiple scattering in LEED, but the combination of symmetry constraints placed on possible structural models by the observed SXRD and LEED beam extinctions greatly reduces the number of possible structural models. Only three such models are identified, one of which is clearly incompatible with other published experimental data. The relative merits of the remaining models, both involving Au adatom-thiolate moieties, are discussed in the light of the results of previous experimental studies.