Atomic and electronic structures of hydrated polymolybdates by first principles calculations

A. Togo*, I. Tanaka, K. Murase, T. Yamamoto, T. Suga, E. Matsubara

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)


First principles calculations of hydrated polymolybdates complexes have been made with an atomic orbital basis molecular orbital method. Hydration effects are taken into account by the conductor-like screening model (COSMO) using dielectric constant of water. Hydrated heptapolymolybdate, Mo 7O246-, shows a low symmetry structure, which agrees well to experimental results, i.e., X-ray diffraction of crystalline salts and X-ray absorption fine structure of the hydrated complex. Contrary to that, the hydrated heteropolymolybdate, NiMo6O24 10- prefer to exhibit the high symmetry structure. Inspection of the electronic states found that the Ni ion exhibits trivalent state or d 7 configuration in a formal sense. Jahn-Teller distortion around Ni is therefore evident. Such distortion cannot be found in CrMo6O 249- or CoMo6O249-.

Original languageEnglish
Pages (from-to)1982-1986
Number of pages5
JournalMaterials Transactions
Issue number7
Publication statusPublished - 2004 Jul
Externally publishedYes


  • Conductor-like screening model
  • First priciples calculation
  • Polymolybdates

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering


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