Conformations of a molecular wire adsorbed on a metal surface

Abstract

The conformation changes of a molecular wire induced upon adsorption on a Cu(001) surface are investigated by low-temperature scanning tunneling microscopy. Measured images are compared with calculations using the elastic-scattering quantum chemistry technique, allowing the extraction of molecular adsorption geometries on terraces and at steps. The molecular bonds prove to be very flexible, resulting in different conformations upon adsorption compared to the molecular gas-phase structure.