Differential conductance (dI/dV) images taken with a low-temperature scanning tunneling microscope enabled the first observation of the electron probability distribution of the molecular orbitals of a pentacene molecule directly adsorbed on a metal surface. The three highest occupied molecular orbitals (HOMO, HOMO-1, and HOMO-2) and the lowest unoccupied molecular orbital are imaged. Thus dI/dV imaging without any intervening insulating layer permits the visualization of a large variety of molecular orbitals in the electronic cloud of a wide-gap molecule physisorbed on a metal surface.

Gears are microfabricated down to diameters of a few micrometres. Natural macromolecular motors, of tens of nanometres in diameter, also show gear effects. At a smaller scale, the random rotation of a single-molecule rotor encaged in a molecular stator has been observed, demonstrating that a single molecule can be rotated with the tip of a scanning tunnelling microscope (STM). A self-assembled rack-and-pinion molecular machine where the STM tip apex is the rotation axis of the pinion was also tested. Here, we present the mechanics of an intentionally constructed molecule-gear on a Au(111) surface, mounting and centring one hexa-t-butyl-pyrimidopentaphenylbenzene molecule on one atom axis. The combination of molecular design, molecular manipulation and surface atomic structure selection leads to the construction of a fundamental component of a planar single-molecule mechanical machine. The rotation of our molecule-gear is step-by-step and totally under control, demonstrating nine stable stations in both directions.

Quantum states of a trinaphthylene molecule were manipulated by putting its naphthyl branches in contact with single Au atoms. One Au atom carries 1-bit of classical information input that is converted into quantum information throughout the molecule. The Au-trinaphthylene electronic interactions give rise to measurable energy shifts of the molecular electronic states demonstrating a NOR logic gate functionality. The NOR truth table of the single molecule logic gate was characterized by means of scanning tunnelling spectroscopy.

Two molecule-gears, 1.2 nm in diameter with six teeth, are mounted each on a single copper adatom separated exactly by 1.9 nm on a lead surface using a low-temperature scanning tunneling microscope (LT-STM). A functioning train of two molecule-gears is constructed complete with a molecule-handle. Not mounted on a Cu adatom axle, this ancillary molecule-gear is mechanically engaged with the first molecule-gear of the train to stabilize its step-by-step rotation. Centered on its Cu adatom axle, the rotation of the first gear of the train step by step rotates the second similar to a train of macroscopic gears. From the handle to the first and to this second molecule-gear, the exact positioning of the two Cu adatom axles on the lead surface ensures that the molecular teeth-to-teeth mechanics is fully reversible.