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Dr. David Cornil, Dr. Hong Li, Dr. Christopher Wood, Dr. Geoffrey Pourtois, Prof. Jean-Luc Brédas and Dr. Jérôme Cornil Work-Function Modification of Au and Ag Surfaces upon Deposition of Self-Assembled Monolayers: Influence of the Choice of the Theoretical Approach and the Thiol Decomposition Scheme ChemPhysChem 14

Article first published online: 15 JUL 2013 | DOI: 10.1002/cphc.201300450

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Radical versus molecule: Modification of the Ag and Au work function upon deposition of self-assembled monolayers based on CH3SH and CF3SH is characterized theoretically. A comparative analysis is made between the experimental results and those obtained from two DFT approaches. The contribution of the molecular and interfacial parts to the work function is assessed on the basis of two known decomposition schemes of the thiolated molecule.

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