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The European Physical Journal Special Topics

, Volume 167, Issue 1, pp 59–65 | Cite as

Crystal structure determination from two-dimensional powders: A combined experimental and theoretical approach

The example para-cyano-quaterphenylene
  • A. Moser
  • O. Werzer
  • H.-G. Flesch
  • M. Koini
  • D.-M. Smilgies
  • D. Nabok
  • P. Puschnig
  • C. Ambrosch-Draxl
  • M. Schiek
  • H.-G. Rubahn
  • R. Resel
Regular Article

Abstract

A combined experimental and theoretical approach is used to solve the unknown crystal structure of para-cyano-quaterphenylene. Thin films are prepared by physical vapor deposition on isotropic surfaces, whereby a two-dimensional powder is formed. Using specular and grazing incidence X-ray diffraction, the crystallographic unit cell of the dominant polymorph phase is obtained. A monoclinic lattice with unit cell parameters \({\rm a}=5.56\,{\rm \AA}\), \({\rm b}=7.67\,{\rm \AA}\), \({\rm c}=20.85\,{\rm \AA}\), and β=97.4 is determined. These experimental parameters are used as input for ab initio calculations within the framework of density-functional theory to determine the molecular packing within the crystal structure. Three types of molecular arrangements are found, exhibiting very close energies of formation. From the comparison of calculated structure factors with the experimentally observed intensities two solutions could be excluded. The molecule is found to pack in a herringbone pattern with layers of upright standing molecules.

Keywords

European Physical Journal Special Topic Pentacene Molecular Packing Isotropic Surface Monoclinic Lattice 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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References

  1. F. Balzer, H.-G. Rubahn, Adv. Funct. Matter. 15, 17 (2005) Google Scholar
  2. G. Leising, S. Tasch, W. Graupner. Fundamentals of Electroluminescence in Paraphenylene-Type Conjugated Polymers and Oligomers, in Handbook of Conducting Polymers, 2nd edn., edited by T.A. Skotheim, R.L. Elsenbaumer, J.R. Reynolds (M. Dekker, New York, 1998), p. 847 Google Scholar
  3. J. Brewer, M. Schiek, I. Wallmann, H.-G. Rubahn, Opt. Comm. 281, 3892 (2008) Google Scholar
  4. M. Schiek, F. Balzer, K. Al-Shamery, A. Lützen, H.-G. Rubahn, Soft Mat. 4, 277 (2008) Google Scholar
  5. M. Schiek, F. Balzer, K. Al-Shamery, J. Brewer, A. Lützen, H.-G. Rubahn, Small 4, 176 (2008) Google Scholar
  6. I. Yagi, K. Tsukagoshia, Y. Aoyagi, Thin Solid Films 467, 168 (2004) Google Scholar
  7. Y. Wu, T. Toccoli, N. Koch, E. Iacob, A. Pallaoro, P. Rudolf, S. Iannotta, Phys. Rev. Lett. 98, 076601 (2007) Google Scholar
  8. B. Stadlober, U. Haas, H. Maresch, A. Haase, Phys. Rev. B 74, 165302 (2006) Google Scholar
  9. F. Dinelli, M. Murgia, P. Levy, M. Cavallini, F. Biscarini, D.M. de Leeuw, Phys. Rev. Lett. 92, 116802 (2004) Google Scholar
  10. P. Puschnig, K. Hummer, C. Ambrosch-Draxl, Phys. Rev. B 67, 235321 (2003) Google Scholar
  11. K. Hummer, C. Ambrosch-Draxl, Phys. Rev. B 67, 184105 (2003) Google Scholar
  12. D. Nabok, P. Puschnig, C. Ambrosch-Draxl, O. Werzer, R. Resel, D.-M. Smilgies, Phys. Rev. B 76, 235322 (2007) Google Scholar
  13. I. Wallmann, M. Schiek, R. Koch, A. Lützen, Synth., 2446 (2008) Google Scholar
  14. D.-M. Smilgies, D.R. Blasini. S. Hotta, H. Yanagi, J. Sync. Rad. 12, 807 (2005)Google Scholar
  15. R. Resel, N. Koch, F. Meghdadi, G. Leising, W. Unzog, K. Reichmann, Thin Solid Films 305, 232 (1997) Google Scholar
  16. I. Salzmann, R. Resel, J. Appl. Cryst. 37, 1029 (2004) Google Scholar
  17. P. Giannozzi, et al., http://www.quantum-espresso.org Google Scholar
  18. W. Kraus, G. Nolze, J. Appl. Cryst. 29, 301 (1996) Google Scholar
  19. D.-M. Smilgies, Rev. Sci. Inst. 73, 1706 (2002) Google Scholar
  20. A. Boultif, D. Louër J. Appl. Cryst. 37, 724 (2004) Google Scholar
  21. F.H. Allen, Acta Cryst. B 58, 380 (2002) Google Scholar

Copyright information

© EDP Sciences and Springer 2009

Authors and Affiliations

  • A. Moser
    • 1
  • O. Werzer
    • 1
  • H.-G. Flesch
    • 1
  • M. Koini
    • 1
  • D.-M. Smilgies
    • 2
  • D. Nabok
    • 3
  • P. Puschnig
    • 3
  • C. Ambrosch-Draxl
    • 3
  • M. Schiek
    • 4
  • H.-G. Rubahn
    • 4
  • R. Resel
    • 1
  1. 1.Institute of Solid State Physics, Graz University of TechnologyGrazAustria
  2. 2.CHESS Centre, Cornell UniversityIthacaUSA
  3. 3.Chair for Atomistic Modelling and Design of Materials, University LeobenLeobenAustria
  4. 4.University of Southern DenmarkSoenderborgDenmark

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