Bonding of anthracene derivatives to a Cu (111) surface: a combined STM and DFT study

We compare and contrast three anthracene derivatives whose 9,10 hydrogens are replaced by the elements O, S, and Se respectively that act as ``feet'' binding the molecules to a Cu (111) substrate. DFT calculations are compared with and shed light on STM data for the three molecules. We analyze the three species in terms of their geometric and electronic structure upon adsorption, taking into account the competing effects that the ``feet'' have with the anthracene moiety in their interactions with the underlying Cu surface.