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

Influence of steps on the tilting and adsorption dynamics of ordered Pn films on vicinal Ag(111) surfaces