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Related Experiment Videos

Probing pentacene polymorphs by lattice dynamics calculations.

Elisabetta Venuti1, Raffaele Guido Della Valle, Aldo Brillante

  • 1Dipartimento di Chimica Fisica e Inorganica, Università di Bologna, Viale Risorgimento 4, I-40136 Bologna, Italy.

Journal of the American Chemical Society
|March 7, 2002
PubMed
Summary

Lattice dynamics calculations reveal two distinct crystalline phases of pentacene. These phases, differing subtly in structure and phonon spectra, can form regardless of crystal growth method.

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Area of Science:

  • Materials Science
  • Solid-State Physics
  • Crystallography

Background:

  • Pentacene is an organic semiconductor with potential applications in electronics.
  • Understanding its crystalline phases is crucial for optimizing material properties.
  • Previous studies have not fully elucidated the distinct bulk crystalline structures of pentacene.

Purpose of the Study:

  • To compute the inherent structures of minimum potential energy for pentacene.
  • To identify and characterize distinct bulk crystalline phases of pentacene.
  • To investigate the influence of crystal growth methods on phase formation.

Main Methods:

  • Lattice dynamics calculations were employed.
  • Calculations were initiated using available X-ray diffraction data.

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  • Potential energy minima were systematically explored to determine stable structures.

    • Main Results:

    • Two distinct bulk crystalline phases of pentacene were identified.
    • These phases exhibit subtle structural differences.
    • The phonon spectra of the two phases are clearly distinguishable.
    • Crystal growth method (solution vs. vapor) does not dictate which phase forms.

    Conclusions:

    • Pentacene exists in at least two distinct bulk crystalline forms.
    • Phonon spectra serve as a key differentiator between these phases.
    • Controlling crystal growth conditions is not sufficient to selectively obtain a specific pentacene phase.