An ab-initio study of pentacene on aluminum (1 0 0) surface

In this work we report the energetics and the electronic properties at the interface formed by a single pentacene molecule deposited onto aluminum (1 0 0) surface, studied by means of ab-initio calculations within the density-functional theory. For the envisaged planar adsorption configuration, the charge density profiles and binding energies seem to be consistent with physisorption of the pentacene molecule onto the Al substrate. We estimate the Schottky barrier heights both in the local density and generalized gradient approximations: the calculated n-type Schottky barrier height shows a rectifying behavior, in good agreement with previous experiments.