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

doi:10.1016/j.stam.2004.03.008

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 journal › Article › peer-review

3 Citations (Scopus)

Abstract

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 [ZnCl_nBr_4-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 language	English
Pages (from-to)	683-687
Number of pages	5
Journal	Science and Technology of Advanced Materials
Volume	5
Issue number	5-6
DOIs	https://doi.org/10.1016/j.stam.2004.03.008
Publication status	Published - Sept 2004
Externally published	Yes

Keywords

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

ASJC Scopus subject areas

Materials Science(all)

Access to Document

10.1016/j.stam.2004.03.008

Cite this

Iwadate, Y., Fukushima, K., Seki, Y., Itoh, K., Fukunaga, T., Misawa, M., Matsuura, H., Kajinami, A., Ohtori, N., Umesaki, N., Kofuji, H., & Myochin, M. (2004). Structural approach to nanoscience: A case study of complex and cluster formation in ZnBr₂-ZnCl₂ melts. Science and Technology of Advanced Materials, 5(5-6), 683-687. https://doi.org/10.1016/j.stam.2004.03.008

Iwadate, Y, Fukushima, K, Seki, Y, Itoh, K, Fukunaga, T, Misawa, M, Matsuura, H, Kajinami, A, Ohtori, N, Umesaki, N, Kofuji, H & Myochin, M 2004, 'Structural approach to nanoscience: A case study of complex and cluster formation in ZnBr₂-ZnCl₂ melts', Science and Technology of Advanced Materials, vol. 5, no. 5-6, pp. 683-687. https://doi.org/10.1016/j.stam.2004.03.008

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abstract = "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.",

keywords = "Molecular dynamics, Molecular orbital calculation, Pulsed neutron diffraction, Raman spectroscopy, Zinc halides",

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

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AU - Iwadate, Y.

AU - Fukushima, K.

AU - Seki, Y.

AU - Itoh, K.

AU - Fukunaga, T.

AU - Misawa, M.

AU - Matsuura, H.

AU - Kajinami, A.

AU - Ohtori, N.

AU - Umesaki, N.

AU - Kofuji, H.

AU - Myochin, M.

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AB - 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.

KW - Molecular dynamics

KW - Molecular orbital calculation

KW - Pulsed neutron diffraction

KW - Raman spectroscopy

KW - Zinc halides

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