Article (Scientific journals)
Van der Waals Interactions Between Organic Adsorbates and at Organic/Inorganic Interfaces
Tkatchenko, Alexandre; Romaner, Lorenz; Hofmann, Oliver T. et al.
2010In MRS Bulletin, 35 (6), p. 435-442
Peer reviewed
 

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Abstract :
[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.
Disciplines :
Physics
Author, co-author :
Tkatchenko, Alexandre ;  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
External co-authors :
yes
Title :
Van der Waals Interactions Between Organic Adsorbates and at Organic/Inorganic Interfaces
Publication date :
2010
Journal title :
MRS Bulletin
ISSN :
0883-7694
Publisher :
CAMBRIDGE UNIV PRESS, 32 AVENUE OF THE AMERICAS, NEW YORK, NY 10013-2473 USA, Unknown/unspecified
Volume :
35
Issue :
6
Pages :
435-442
Peer reviewed :
Peer reviewed
Commentary :
Article
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