XAFS study of molten zinc dibromide

Okamoto, Yoshihiro; Fukushima, Kazuko*; Iwadate, Yasuhiko*

Journal of Non-Crystalline Solids, 312(314), p.450 - 453, 2002/10

Local structure of molten ZnBr was investigated by both of the Zn and the Br XAFS (X-ray absorption fine structure) measurements above their K-absorption edge at 723 K. The nearest Zn-Br distance was determined to be 2.46 for the Zn XAFS and 2.45 for the Br XAFS. The coordination number of Br ion around Zn was about 4. On the other hand, that of Zn ion around Br was about 2. The 1st Br-Br distance was estimated to be 3.9 . They shows that a tetrahedral coordinate (ZnBr) exists and most of the coordinate connects with the next ones through Br ion. The two XAFS functions in the molten ZnBr were reproduced by the combination of the molecular dynamics(MD) simulation and the FEFF7 computations.