Adsorption of PTCDA on NaCl(100) and KCl(100)

The adsorption of PTCDA on KCl and NaCl(100) surfaces has been investigated by means of first principles calculations. Besides a variety of adsorbate structures for single molecules and a monolayer of flat lying molecules on plain terraces, the influence of monoatomic steps and the different defect...

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Bibliographic Details
Published in:Surface science 2013-11, Vol.617, p.242-248
Main Authors: Aldahhak, H., Schmidt, W.G., Rauls, E.
Format: Article
Language:English
Subjects:
Ab initio
Adsorbates
Adsorption
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Condensed matter: structure, mechanical and thermal properties
Cross-disciplinary physics: materials science
rheology
Defects
Exact sciences and technology
KCl
Mathematical analysis
Monolayers
NaCl
Physics
PTCDA
Self assembly
Step edges
Surface chemistry
Terraces
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Summary:The adsorption of PTCDA on KCl and NaCl(100) surfaces has been investigated by means of first principles calculations. Besides a variety of adsorbate structures for single molecules and a monolayer of flat lying molecules on plain terraces, the influence of monoatomic steps and the different defect site at step edges has been studied in detail. •Strong distortion is found for single PTCDA molecules on NaCl(100) and KCl(100).•Molecules stay nearly planar in monolayer adsorbates on both KCl and NaCl.•Experimental observations are confirmed for KCl.•For NaCl, the Brick-Wall phase is predicted to be the lowest energy phase.•Step edges are most favorite adsorption sites.
ISSN:0039-6028
1879-2758
DOI:10.1016/j.susc.2013.08.003