Pentacene Growth on Fullerene: Simulation of Vapor‐Phase Deposition and Growth of a Pentacene Thin Film on C₆₀ (001) (Adv. Mater. 39/2011)

The formation of the heterojunction between two organic semiconductors, pentacene on top of Buckminster fullerene, is simulated using a virtual vapor deposition experiment. As reported by Luca Muccioli and co-workers, the thin-film growth is characterized by a lying-to-standing collective reorientation of pentacene molecules, corresponding to the onset of crystalline order. The mechanism is coverage dependent and reorientation occurs earlier for the second monolayer.