Dipoles and band alignment for benzene/Au(111) and C60/Au(111) interfaces

A local orbital DFT-approach combined with a scissor-operator is used to obtain the Charge Neutrality Level and the screening parameter in the benzene/Au(111) and C-60/Au(111) interfaces. The pillow dipole and interface Fermi level are also calculated. The total dipole induced across the interface is compared with the experimental evidences: while the agreement for C-60/Au(111) is excellent, for benzene/Au(111), some discrepancies appear that are discussed in the light of other models.