Abstract
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 C60/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 C60/Au(111) is excellent, for benzene/Au(111), some discrepancies appear that are discussed in the light of other models.
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Abad, E., Ortega, J., Dappe, Y.J. et al. Dipoles and band alignment for benzene/Au(111) and C60/Au(111) interfaces. Appl. Phys. A 95, 119–124 (2009). https://doi.org/10.1007/s00339-008-5010-4
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DOI: https://doi.org/10.1007/s00339-008-5010-4