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 7O 24 6-, 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, NiMo 6O 24 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 CrMo 6O 24 9- or CoMo 6O 24 9-.
|Number of pages||5|
|Publication status||Published - 2004 Jul|
- Conductor-like screening model
- First priciples calculation
ASJC Scopus subject areas
- Materials Science(all)
- Metals and Alloys