Stability of the chain structure in liquid KxTe1-x (x=0.0, 0.2, and 0.5) : Ab initio molecular-dynamics simulations
Physical Review B - Condensed Matter and Materials Physics 63 巻 9 号
2001-02-12 発行
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| ファイル情報(添付) | |
| タイトル ( eng ) |
Stability of the chain structure in liquid KxTe1-x (x=0.0, 0.2, and 0.5) : Ab initio molecular-dynamics simulations
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| 作成者 |
Shimojo Fuyuki
Zempo Yasunari
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| 収録物名 |
Physical Review B - Condensed Matter and Materials Physics
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| 巻 | 63 |
| 号 | 9 |
| 抄録 |
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.
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| 言語 |
英語
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| 資源タイプ | 学術雑誌論文 |
| 出版者 |
American Physical Society
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| 発行日 | 2001-02-12 |
| 権利情報 |
Copyright (c) 2001 American Physical Society.
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| 出版タイプ | Version of Record（出版社版。早期公開を含む） |
| アクセス権 | オープンアクセス |
| 収録物識別子 |
[ISSN] 1098-0121
[DOI] 10.1103/PhysRevB.63.094206
[NCID] AA11187113
[DOI] http://dx.doi.org/10.1103/PhysRevB.63.094206
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