Reference : Van der Waals Interactions Between Organic Adsorbates and at Organic/Inorganic Interfaces
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
http://hdl.handle.net/10993/25894
Van der Waals Interactions Between Organic Adsorbates and at Organic/Inorganic Interfaces
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Tkatchenko, Alexandre mailto [Max Planck Soc, Fritz Haber Inst, Berlin, Germany]
Romaner, Lorenz [Georgia Inst Technol, Atlanta, GA 30332 USA]
Hofmann, Oliver T. [Graz Univ Technol, Inst Solid State Phys, A-8010 Graz, Austria]
Zojer, Egbert [Graz Univ Technol, Inst Solid State Phys, A-8010 Graz, Austria]
Ambrosch-Draxl, Claudia [Univ Leoben, Dept Mat Phys, A-8700 Leoben, Austria]
Scheffler, Matthias [Max Planck Soc, Fritz Haber Inst, Berlin, Germany]
2010
MRS BULLETIN
CAMBRIDGE UNIV PRESS
35
6
435-442
Yes
International
0883-7694
32 AVENUE OF THE AMERICAS, NEW YORK, NY 10013-2473 USA
[en] 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.
http://hdl.handle.net/10993/25894
10.1557/mrs2010.581
Article

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