Work functions of self-assembled monolayers on metal surfaces by first-principles calculations

P.C. Rusu, G. Brocks

Research output: Contribution to journalArticleAcademicpeer-review

110 Citations (Scopus)


Using first-principles calculations we show that the work function of noble metals can be decreased or increased by up to 2 eV upon the adsorption of self-assembled monolayers of organic molecules. We identify the contributions to these changes for several (fluorinated) thiolate molecules adsorbed on Ag(111), Au(111), and Pt(111) surfaces. The work function of the clean metal surfaces increases in this order, but adsorption of the monolayers reverses the order completely. Bonds between the thiolate molecules and the metal surfaces generate an interface dipole, whose size is a function of the metal, but it is relatively independent of the molecules. The molecular and bond dipoles can then be added to determine the overall work function
Original languageUndefined
Article number073414
Pages (from-to)-
Number of pages4
JournalPhysical review B: Condensed matter and materials physics
Issue number7
Publication statusPublished - 2006


  • METIS-233229
  • IR-59075

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