Two bonding configurations for individually adsorbed C₆₀ molecules on Au(111)

Two distinct bonding configurations have been identified for individually adsorbed C₆₀ molecules on the elbow site of Au(111) using scanning tunneling microscopy: a strong bonding configuration where the molecule sits in a single-atomic-layer-deep pit and a weak bonding configuration where the molecule sits directly above the dislocation of the elbow site. Density-functional theory calculations show that the most stable strong bonding configuration involves the molecule sitting inside a seven-atom pit with 2.56 eV adsorption energy.