Journal
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
Volume 95, Issue 1, Pages 119-124Publisher
SPRINGER HEIDELBERG
DOI: 10.1007/s00339-008-5010-4
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Funding
- Spanish MEyC [NAN-2004-09183-C-10-07, MAT2007-60966]
- Comunidad de Madrid, CAM [0505/MAT/0303]
- Consejer a de Educacion de la Comunidad de Madrid
- Fondo Social Europeo (FSE)
- Juan de la Cierva Programme (MCyT)
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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.
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