Structural approach to nanoscience

A case study of complex and cluster formation in ZnBr2-ZnCl2 melts

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

Research output: Contribution to journalArticle

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 [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
Volume5
Issue number5-6
DOIs
Publication statusPublished - Sep 2004
Externally publishedYes

Fingerprint

Nanoscience
Anions
Negative ions
Ligands
Orbital calculations
Molecular orbitals
Neutron diffraction
Raman spectroscopy
Molecular dynamics
Substitution reactions
Glass
Computer simulation

Keywords

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

ASJC Scopus subject areas

  • Materials Science(all)

Cite this

Structural approach to nanoscience : A case study of complex and cluster formation in ZnBr2-ZnCl2 melts. / Iwadate, Y.; Fukushima, K.; Seki, Y.; Itoh, Keiji; Fukunaga, T.; Misawa, M.; Matsuura, H.; Kajinami, A.; Ohtori, N.; Umesaki, N.; Kofuji, H.; Myochin, M.

In: Science and Technology of Advanced Materials, Vol. 5, No. 5-6, 09.2004, p. 683-687.

Research output: Contribution to journalArticle

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
Iwadate, Y. ; Fukushima, K. ; Seki, Y. ; Itoh, Keiji ; Fukunaga, T. ; Misawa, M. ; Matsuura, H. ; Kajinami, A. ; Ohtori, N. ; Umesaki, N. ; Kofuji, H. ; Myochin, M. / Structural approach to nanoscience : A case study of complex and cluster formation in ZnBr2-ZnCl2 melts. In: Science and Technology of Advanced Materials. 2004 ; Vol. 5, No. 5-6. pp. 683-687.
@article{cf81abd4e3d94889b6877dd269a7e4ab,
title = "Structural approach to nanoscience: A case study of complex and cluster formation in ZnBr2-ZnCl2 melts",
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 Keiji 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",
year = "2004",
month = "9",
doi = "10.1016/j.stam.2004.03.008",
language = "English",
volume = "5",
pages = "683--687",
journal = "Science and Technology of Advanced Materials",
issn = "1468-6996",
publisher = "IOP Publishing Ltd.",
number = "5-6",

}

TY - JOUR

T1 - Structural approach to nanoscience

T2 - A case study of complex and cluster formation in ZnBr2-ZnCl2 melts

AU - Iwadate, Y.

AU - Fukushima, K.

AU - Seki, Y.

AU - Itoh, Keiji

AU - Fukunaga, T.

AU - Misawa, M.

AU - Matsuura, H.

AU - Kajinami, A.

AU - Ohtori, N.

AU - Umesaki, N.

AU - Kofuji, H.

AU - Myochin, M.

PY - 2004/9

Y1 - 2004/9

N2 - 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.

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

UR - http://www.scopus.com/inward/record.url?scp=9644281112&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=9644281112&partnerID=8YFLogxK

U2 - 10.1016/j.stam.2004.03.008

DO - 10.1016/j.stam.2004.03.008

M3 - Article

VL - 5

SP - 683

EP - 687

JO - Science and Technology of Advanced Materials

JF - Science and Technology of Advanced Materials

SN - 1468-6996

IS - 5-6

ER -