Van der waals interactions between organic adsorbates and at organic/inorganic interfaces

Alexandre Tkatchenko*, Lorenz Romaner, Oliver T. Hofmann, Egbert Zojer, Claudia Ambrosch-Draxl, Matthias Scheffler

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review


Van der Waals (vdW) interactions play a prominent role in the structure and function of organic/organic and organic/inorganic interfaces. Their accurate determination from first principles, however, is a notoriously difficult task. Recently, a surge of interest in modeling vdW interactions has led to promising theoretical developments. This article reviews the state-of-the-art of describing vdW interactions by density-functional theory with respect to accuracy and practicability. The performance of the different methods is demonstrated for simple systems, such as rare-gas dimers and small organic molecules. The nature of binding at organic/inorganic interfaces is then exemplified for the perylene-3,4,9,10-tetracarboxylic-3,4,9,10-dianhydride (PTCDA) molecule at surfaces of coinage metals. This fundamental system is the best-characterized organic molecule/metal interface in experiment and theory. We emphasize the crucial importance of a balanced description of both geometry and electronic structure in order to understand and model the properties of such systems. Finally, the relevance of vdW interactions to the function of actual devices based on interfaces is discussed.

Original languageEnglish
Pages (from-to)435-442
Number of pages8
JournalMRS Bulletin
Issue number6
Publication statusPublished - 1 Jan 2010

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry


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