IR and UV–visible spectroscopic studies of the adsorption of 3-fluorobenzoic acid on Au(1 1 1), Au(1 0 0) and Au(1 1 0) electrodes in neutral solution

3-Fluorobenzoic acid adsorbed on Au(1 1 1), Au(1 0 0) and Au(1 1 0) electrodes has been investigated using in situ IR reflection spectroscopy, UV–visible reflectivity measurements, and differential capacity measurements. As determined by IR reflection spectroscopy, the vertically adsorbed 3-fluorobenzoate is the predominant species at positive potentials, and the flat-lying type is adsorbed at negative potentials. In the UV–visible reflectivity measurements, the reflectivity changes for the vertically adsorbed and flat-lying 3-fluorobenzoates on the Au(1 0 0) electrode were observed at different frequency regions. No UV–visible reflectivity signal was observed for the Au(1 1 0) electrode, and it was proved that the UV–visible reflectivity change has a strong single crystal surface dependence. For the vertical configuration, a large contribution between the 5d orbital of Au and the 2p orbital of oxygen in 3-fluorobenzoate was found for the cluster model by DFT calculation.