Molecular dynamics simulation of sodium ions in one-dimensional tunnel structure of hollandite-type

  • Michiue Y
  • Watanabe M
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Microscopic picture of Na ion behavior in the one-dimensional tunnel of hollandite-type has been studied by molecular dynamics simulations. The characteristic distribution of Na ions determined by the X-ray study has been satisfactorily reproduced by using a two-body central-force interaction between ions. Trajectories of Na ions are characteristic and not identical to each other. Alternative occupation of Cr(III) or Ti(IV) at the framework-metal position is an important factor for the trapping of Na ions which are more attracted toward CrO6octahedra than TiO6.

Author-supplied keywords

  • A. oxides
  • D. crystal structure
  • D. transport properties

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  • Y. Michiue

  • M. Watanabe

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