  Here we present a structural study of pentacene (Pn) thin films on vicinal
Ag(111) surfaces by He atom diffraction measurements and density functional
theory (DFT) calculations supplemented with van der Waals (vdW) interactions.
Our He atom diffraction results suggest initial adsorption at the step edges
evidenced by initial slow specular reflection intensity decay rate as a
function of Pn deposition time. In parallel with the experimental findings, our
DFT+vdW calculations predict the step edges as the most stable adsorption site
on the surface. An isolated molecule adsorbs as tilted on the step edge with a
binding energy of 1.4 eV. In addition, a complete monolayer (ML) with
pentacenes flat on the terraces and tilted only at the step edges is found to
be more stable than one with all lying flat or tilted molecules, which in turn
influences multilayers. Hence our results suggest that step edges can trap Pn
molecules and act as nucleation sites for the growth of ordered thin films with
a crystal structure similar to that of bulk Pn.
