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Atomic structure of nickel phthalocyanine probed by X-ray absorption spectroscopy and density functional simulations

  • Spectroscopy of Atoms and Molecules
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Abstract

The local atomic structure of Ni in nickel phthalocyanine was studied by K-edge X-ray absorption fine structure spectroscopy. The obtained inter atomic nickel-nitrogen distance differs from the reference X-ray diffraction data so an additional study was performed within density functional theory framework. The justification of the used theoretical approach was provided by a comparison of theoretical free electron densities of states with experimental Ni K-edge X-ray absorption near edge spectra. The refined Ni local environment retain the reference structure of the molecule except for the length of Ni-N bond which increases to 1.90 Å.

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Authors and Affiliations

  1. Southern Federal University, 344006, Rostov-on-Don, Russia

    L. A. Avakyan, N. A. Kolpacheva & L. A. Bugaev

  2. Institute for Physical Research, National Academy of Sciences of Armenia, Ashtarak, 0203, Armenia

    A. S. Manukyan, A. A. Mirzakhanyan & E. G. Sharoyan

  3. National Research Centre Kurchatov Institute, Moscow, 123182, Russia

    Y. V. Zubavichus & A. L. Trigub

Authors
  1. L. A. Avakyan
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  2. A. S. Manukyan
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  3. A. A. Mirzakhanyan
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  4. E. G. Sharoyan
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  5. Y. V. Zubavichus
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  6. A. L. Trigub
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  7. N. A. Kolpacheva
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  8. L. A. Bugaev
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Correspondence to L. A. Avakyan.

Additional information

Original Russian Text © L.A. Avakyan, A.S. Manukyan, A.A. Mirzakhanyan, E.G. Sharoyan, Y.V. Zubavichus, A.L. Trigub, N.A. Kolpacheva, L.A. Bugaev, 2013, published in Optika i Spektroskopiya, 2013, Vol. 114, No. 3, pp. 383–389.

The article was translated by the authors.

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Avakyan, L.A., Manukyan, A.S., Mirzakhanyan, A.A. et al. Atomic structure of nickel phthalocyanine probed by X-ray absorption spectroscopy and density functional simulations. Opt. Spectrosc. 114, 347–352 (2013). https://doi.org/10.1134/S0030400X1303003X

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  • DOI: https://doi.org/10.1134/S0030400X1303003X

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