Supramolecular self-assembly and selective step decoration on the Au(111) surface

Scanning tunneling microscopy of low coverages of 1-nitronaphtalene (NN) on reconstructed Au(111) reveals that the face-centered-cubic (fcc) reconstruction domains of steps are densely and selectively decorated. Molecular dynamics simulations identify this phenomenon as the self-assembly of hydrogen-like bonded supramolecular chains driven by the step electrostatic potential. First principles calculations predict weak adsorption at domain boundaries, and stable adsorption at the step edge of the fcc domains, explaining the selective decoration.