Methanethiolate adsorption site on Au(111): A combined STM/DFT study at the single/molecule level

An investigation on the chemisorptive bonding of methanethiolate (CH3S) on the Au(111) surface is conducted at a single-molecule level using low-temperature scanning tunneling microscopy (LT-SM) and density functional theory (DFT). Results reveal that the S-headgroup of chemisorbed CH3S adsorbs on the 2-fold coordinated bridge site between two Au atoms, consistent with theoretical predictions for CH3S on the nondefective Au(111) surface.