Computer Simulation for Molecular Orientation of Vanadyl Phthalocyanine in Epitaxial Form.

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  • Tada Hirokazu
    Kansai Advanced Research Center, Communications Research Laboratory, 588–2 Iwaoka, Nishi–ku, Kobe 651–24, Japan
  • Mashiko Shinro
    Kansai Advanced Research Center, Communications Research Laboratory, 588–2 Iwaoka, Nishi–ku, Kobe 651–24, Japan

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Molecular orientation of vanadyl phthalocyanine (VOPc) adsorbed on KBr and KCl was studied by molecular mechanics simulation. A VOPc molecule with an oxygen atom oriented upward with respect to the substrate surface was found to be more stable than that oriented downward. The central vanadium atom preferred to stay on potassium cations rather than on halogen anions, which is contrary to our expectation. The lattices optimized in this study agree well with the experimental results. In the epitaxial form on KBr and KCl, the angle between the [100] axis of the substrates and the molecular axis passing through two bridge-nitrogen atoms was 39° and 45°, respectively. The dovetail molecular packing was observed on KCl, while some voids existed between molecules in the optimized packing on KBr.

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