This title appears in the Scientific Report :
2011
Please use the identifier:
http://dx.doi.org/10.1063/1.3665923 in citations.
Please use the identifier: http://hdl.handle.net/2128/7392 in citations.
Modelling intermolecular interactions of physisorbed organic molecules using pair potential calculations
Modelling intermolecular interactions of physisorbed organic molecules using pair potential calculations
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 a...
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Personal Name(s): | Kröger, I. |
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Stadtmüller, B. / Wagner, C. / Weiss, C. / Temirov, R. / Tautz, F.S. / Kumpf, C. | |
Contributing Institute: |
Quantum Nanoscience; PGI-3 JARA-FIT; JARA-FIT |
Published in: | The @journal of chemical physics, 135 (2011) S. 234703 |
Imprint: |
Melville, NY
American Institute of Physics
2011
|
Physical Description: |
234703 |
DOI: |
10.1063/1.3665923 |
PubMed ID: |
22191896 |
Document Type: |
Journal Article |
Research Program: |
Grundlagen für zukünftige Informationstechnologien |
Series Title: |
Journal of Chemical Physics
135 |
Subject (ZB): | |
Link: |
Published under German "Allianz" Licensing conditions on 2011-12-19. Available in OpenAccess from 2011-12-19 |
Publikationsportal JuSER |
Please use the identifier: http://hdl.handle.net/2128/7392 in citations.
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. |