Structural analyses and reverse Monte Carlo modeling of niobium oxide amorphous film prepared by sputtering method

Go Sajiki, Yasuhiko Benino, Chinatsu Oki, Koji Ohara, Hiroshi Okano, Tokuro Nanba

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    4 Citations (Scopus)


    Structural analyses of niobium oxide (NbOx) amorphous film prepared with a sputtering method have been performed by using synchrotron X-ray radiation at SPring-8. The composition was determined as Nb2O5·0.8H2O from the measurements of Rutherford back scattering, X-ray fluorescence, X-ray absorption near edge structure, and thermal desorption spectroscopy. Structural information was obtained by extended X-ray absorption fine structure and high energy X-ray diffraction measurements. It was supposed from the experimental data that NbOx consisted of distorted NbOn polyhedra connected by corner- and edge-sharing. Structural models were constructed with reverse Monte Carlo (RMC) simulations. In the RMC models, the structural characteristics were successfully reproduced, and H atoms were, however, randomly distributed. Then, bond valence sum (BVS) constraint was introduced to the RMC simulation. As the results, narrower distribution in BVS was achieved for all the constituent atoms, and distinct OH bonds were effectively generated in the RMC model.

    Original languageEnglish
    Pages (from-to)760-765
    Number of pages6
    JournalJournal of the Ceramic Society of Japan
    Issue number10
    Publication statusPublished - Oct 2017


    • Amorphous film
    • Bond valence sum
    • High energy X-ray diffraction
    • Niobium oxide
    • Reverse Monte Carlo simulation
    • Structural analysis
    • Synchrotron radiation
    • X-ray absorption fine structure

    ASJC Scopus subject areas

    • Ceramics and Composites
    • General Chemistry
    • Condensed Matter Physics
    • Materials Chemistry


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