このエントリーをはてなブックマークに追加
ID 18642
file
creator
Shimojo, Fuyuki
Zempo, Yasunari
abstract
The stability of local chain structures formed by Te atoms in liquid KxTe1-x mixtures (x = 0.0, 0.2, and 0.5) is studied by ab initio molecular-dynamics simulations. It is confirmed by investigating the atomic and electronic structures that at x = 0.2, the chain structure of Te is stabilized by the presence of K atoms compared with the pure liquid Te, and that, at the equiatomic concentration, most of the Te atoms form the Te2 2- dimers, as expected by the Zintl rule. From the time evolution of local atomic configurations, it is found that the Zintl Te2 2- dimers interact with each other, and the bond breaking and the rearrangement of dimers occur rather frequently.
journal title
Physical Review B - Condensed Matter and Materials Physics
volume
Volume 63
issue
Issue 9
date of issued
2001-02-12
publisher
American Physical Society
issn
1098-0121
ncid
publisher doi
language
eng
nii type
Journal Article
HU type
Journal Articles
DCMI type
text
format
application/pdf
text version
publisher
rights
Copyright (c) 2001 American Physical Society.
relation url
department
Graduate School of Integrated Arts and Sciences