Probing the conformation of physisorbed molecules at the atomic scale using STM manipulation.

We use scanning tunneling microscope (STM) manipulation and density functional theory calculation to investigate the structural properties of individual sexiphenyl molecules physisorbed on a Ag(111) surface at 6 K. The molecule-surface atomic registry is precisely determined by using atomic markers and a sexiphenyl functionalized tip. The calculations confirm the alternating twist of the sexiphenyl pi-rings on Ag(111). The pi-ring torsional angle, 11.4 degrees, is directly determined from the geometry of STM manipulation. This innovative experiment opens up a novel application of STM manipulation to probe the properties of "physisorbed" species on surfaces at the atomic level.