Understanding Structure and Bonding of Multilayered Metal-Organic Nanostructures
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Egger, David A.[Institute of Solid State Physics, Graz University of Technology, Petersgasse 16, 8010 Graz, Austria]
Ruiz, Victor G.[Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany]
Said, Wissam A.[Department of Chemical and Petroleum Engineering, University of Pittsburgh, 1249 Benedum Hall, Pittsburgh, Pennsylvania 15261, United States]
Bucko, Tomas[Department of Physical and Theoretical Chemistry, Faculty of Natural Sciences, Comenius University, Mlynska Dolina, SK-84215 Bratislava, Slovakia > > > ; Slovak Academy of Sciences, Institute of Inorganic Chemistry, Dubravska cesta 9, SK-84236 Bratislava, Slovakia]
Tkatchenko, Alexandre[Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany]
Zojer, Egbert[Institute of Solid State Physics, Graz University of Technology, Petersgasse 16, 8010 Graz, Austria]
[en] For organic and hybrid electronic devices, the physicochemical properties of the contained interfaces play a dominant role. To disentangle the various interactions occurring at such heterointerfaces we here model a complex, yet prototypical, three-component system consisting of a Cu-phthalocyanine (CuPc) film on a 3,4,9,10-perylene-tetracarboxylic-dianhydride (PTCDA) monolayer adsorbed on Ag(111). The two encountered interfaces are similar, as in both cases there would be no bonding without van der Waals interactions. Still they are also distinctly different, as only at the Ag-(111) PTCDA interface do massive charge-rearrangements occur. Using recently developed theoretical tools, we show that it has become possible to provide atomistic insight into the physical and chemical processes in this comparatively complex nanostructure distinguishing between interactions involving local rearrangements of the charge density and long-range van der Waals attraction.
[Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany]
