Journal Article

PreJuSER-19534

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Modelling intermolecular interactions of physisorbed organic molecules using pair potential calculations

Kröger, I. ; Stadtmüller, B. ; Wagner, C. ; Weiss, C. ; Temirov, R. ; Tautz, F. S.FZJ* ; Kumpf, C.

2011
American Institute of Physics Melville, NY

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Please use a persistent id in citations: http://hdl.handle.net/2128/7392  doi:10.1063/1.3665923

Abstract: The understanding and control of epitaxial growth of organic thin films is of crucial importance in order to optimize the performance of future electronic devices. In particular, the start of the submonolayer growth plays an important role since it often determines the structure of the first layer and subsequently of the entire molecular film. We have investigated the structure formation of 3,4,9,10-perylene-tetracarboxylic dianhydride and copper-phthalocyanine molecules on Au(111) using pair-potential calculations based on van der Waals and electrostatic intermolecular interactions. The results are compared with the fundamental lateral structures known from experiment and an excellent agreement was found for these weakly interacting systems. Furthermore, the calculations are even suitable for chemisorptive adsorption as demonstrated for copper-phthalocyanine/Cu(111), if the influence of charge transfer between substrate and molecules is known and the corresponding charge redistribution in the molecules can be estimated. The calculations are of general applicability for molecular adsorbate systems which are dominated by electrostatic and van der Waals interaction.

Keyword(s): J

Note: We thank Christoph Kleimann for stimulating discussions. This work was supported by the Deutsche Forschungsgemeinschaft, project number KU 15312-1.

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Contributing Institute(s):

1. Funktionale Nanostrukturen an Oberflächen (PGI-3)
2. Jülich-Aachen Research Alliance - Fundamentals of Future Information Technology (JARA-FIT)

Research Program(s):

1. Grundlagen für zukünftige Informationstechnologien (P42)

Appears in the scientific report 2011

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