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"Simbrunner J" Authored Publications:

Title Authors PubMed ID
1 An efficient method for indexing grazing-incidence X-ray diffraction data of epitaxially grown thin films Simbrunner J; Schrode B; Domke J; Fritz T; Salzmann I; Resel R; 32356785
CERMM
2 Indexing of grazing-incidence X-ray diffraction patterns: the case of fibre-textured thin films. Simbrunner J, Simbrunner C, Schrode B, Röthel C, Bedoya-Martinez N, Salzmann I, Resel R 29978847
CHEMBIOCHEM
3 Indexing grazing-incidence X-ray diffraction patterns of thin films: lattices of higher symmetry Simbrunner J; Hofer S; Schrode B; Garmshausen Y; Hecht S; Resel R; Salzmann I; 30996719
CERMM

 

Title:An efficient method for indexing grazing-incidence X-ray diffraction data of epitaxially grown thin films
Authors:Simbrunner JSchrode BDomke JFritz TSalzmann IResel R
Link:https://pubmed.ncbi.nlm.nih.gov/32356785/
DOI:10.1107/S2053273320001266
Publication:Acta crystallographica. Section A, Foundations and advances
Keywords:epitaxyindexingmathematical crystallography
PMID:32356785 Category:Acta Crystallogr A Found Adv Date Added:2020-05-02
Dept Affiliation: CERMM
1 Department of Neuroradiology, Vascular and Interventional Radiology, Medical University Graz, Auenbruggerplatz 9, Graz, 8036, Austria.
2 Institute of Solid State Physics, Graz University of Technology, Petersgasse 16, Graz, 8010, Austria.
3 Institute of Solid State Physics, Friedrich Schiller University Jena, Helmholtzweg 5, Jena, 07743, Germany.
4 Department of Physics, Department of Chemistry and Biochemistry, Centre for Research in Molecular Modeling (CERMM), Centre for NanoScience Research (CeNSR), Concordia University, 7141 Sherbrooke Street W., SP 265-20, Montreal, Québec H4B 1R6, Canada.

Description:

Crystal structure identification of thin organic films entails a number of technical and methodological challenges. In particular, if molecular crystals are epitaxially grown on single-crystalline substrates a complex scenario of multiple preferred orientations of the adsorbate, several symmetry-related in-plane alignments and the occurrence of unknown polymorphs is frequently observed. In theory, the parameters of the reduced unit cell and its orientation can simply be obtained from the matrix of three linearly independent reciprocal-space vectors. However, if the sample exhibits unit cells in various orientations and/or with different lattice parameters, it is necessary to assign all experimentally obtained reflections to their associated individual origin. In the present work, an effective algorithm is described to accomplish this task in order to determine the unit-cell parameters of complex systems comprising different orientations and polymorphs. This method is applied to a polycrystalline thin film of the conjugated organic material 6,13-pentacenequinone (PQ) epitaxially grown on an Ag(111) surface. All reciprocal vectors can be allocated to unit cells of the same lattice constants but grown in various orientations [sixfold rotational symmetry for the contact planes (102) and (102)]. The as-determined unit cell is identical to that reported in a previous study determined for a fibre-textured PQ film. Preliminary results further indicate that the algorithm is especially effective in analysing epitaxially grown crystallites not only for various orientations, but also if different polymorphs are present in the film.





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