Van der Waals Interactions Between Organic Adsorbates and at Organic/Inorganic Interfaces
By Alexandre Tkatchenko, L. Romaner, O. Hofmann, E. Zojer, Claudia Ambrosch-Draxl, Matthias Scheffler. 2010
247 citations recorded by the source corpus.
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.
Subfields: Atomic and Molecular Physics, and Optics, Electrical and Electronic Engineering, Materials Chemistry
View Paper: https://www.semanticscholar.org/paper/21b78399389e0d374844269afbe1583f9fccde19
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In Atomic and Molecular Physics, and Optics
- Alexandre Tkatchenko
- T. Thonhauser
- Kyuho Lee
- Elsebeth Schröder
- B. Lundqvist
- Kristian Berland
- Rudolf Podgornik
- Alejandro W. Rodriguez
In Electrical and Electronic Engineering
- Alexandre Tkatchenko
- Pablo Rodriguez-Lopez
- Alejandro W. Rodriguez
- L. M. Woods
- Rudolf Podgornik
- D. Dalvit
In Materials Chemistry
- Alexandre Tkatchenko
- Valentino R. Cooper
- Kristian Berland
- Per Hyldgaard
- Elsebeth Schröder
- Kyuho Lee
- T. Thonhauser
- B. Lundqvist
Citations in the corpus
- van der Waals forces in density functional theory: a review of the vdW-DF method (2014, methodology): “For reviews on other methods and approaches we direct the reader to references [2–10].”
- Materials perspective on Casimir and van der Waals interactions (2015, background): “The vdW interactions often make a substantial contribution to the stability of molecules on solids (Tkatchenko et al., 2010).”