Atomic and electronic structures of hydrated polymolybdates by first principles calculations

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

*この研究の対応する著者

研究成果: Article査読

6 被引用数 (Scopus)

抄録

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-.

本文言語English
ページ(範囲)1982-1986
ページ数5
ジャーナルMaterials Transactions
45
7
DOI
出版ステータスPublished - 2004 7月
外部発表はい

ASJC Scopus subject areas

  • 材料科学(全般)
  • 凝縮系物理学
  • 材料力学
  • 機械工学

フィンガープリント

「Atomic and electronic structures of hydrated polymolybdates by first principles calculations」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

引用スタイル