Structural approach to nanoscience: A case study of complex and cluster formation in ZnBr2-ZnCl2 melts

Y. Iwadate, K. Fukushima, Y. Seki, K. Itoh, T. Fukunaga, M. Misawa, H. Matsuura, A. Kajinami, N. Ohtori, N. Umesaki, H. Kofuji, M. Myochin

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)


Although the melt structure of glass-forming ZnCl2 has so far been well studied, there exists quite little information on the structural change due to anion-substitution. In the present work, the short-range structure of ZnCl2-ZnBr2 mixture melts was analyzed systematically by time-of-flight pulsed neutron diffraction techniques, Raman spectroscopy, molecular orbital calculations, and molecular dynamics simulations. According to radial distribution analysis, it was found that there were tetrahedral structural units of ligand-substituted [ZnClnBr4-n] 2- (n=0-4) in these melts, not implying the simple mixing of [ZnCl4]2- and [ZnBr4]2- units. Further detailed estimation indicated that the ligand-substituted complex anions were linked with each other by sharing a common anion.

Original languageEnglish
Pages (from-to)683-687
Number of pages5
JournalScience and Technology of Advanced Materials
Issue number5-6
Publication statusPublished - Sep 2004
Externally publishedYes


  • Molecular dynamics
  • Molecular orbital calculation
  • Pulsed neutron diffraction
  • Raman spectroscopy
  • Zinc halides

ASJC Scopus subject areas

  • Materials Science(all)


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