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Chemical bonding and lithium ion conductions in Li3N
http://hdl.handle.net/10132/3414
http://hdl.handle.net/10132/34144adc6e7d-d3e4-4aa2-99ee-5d860efda51f
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
kowada_20090514.pdf (315.3 kB)
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| Item type | 学術雑誌論文 / Journal Article(1) | |||||
|---|---|---|---|---|---|---|
| 公開日 | 2010-07-23 | |||||
| タイトル | ||||||
| タイトル | Chemical bonding and lithium ion conductions in Li3N | |||||
| 言語 | ||||||
| 言語 | eng | |||||
| キーワード | ||||||
| 主題Scheme | Other | |||||
| 主題 | Li ion conductor | |||||
| キーワード | ||||||
| 主題Scheme | Other | |||||
| 主題 | theoretical calculation | |||||
| キーワード | ||||||
| 主題Scheme | Other | |||||
| 主題 | First principle MO\nmethod | |||||
| キーワード | ||||||
| 主題Scheme | Other | |||||
| 主題 | the DV-Xα cluster method | |||||
| 資源タイプ | ||||||
| 資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||
| 資源タイプ | journal article | |||||
| 著者 |
Kowada, Y
× Kowada, Y× Tatsumisago, M× Minami, T |
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| 抄録 | ||||||
| 内容記述タイプ | Abstract | |||||
| 内容記述 | Electronic states of Li ions during the ionic jumps in the Li3N crystal was discussed on the basis of the first principle molecular orbital calculations.The movements of the Li ions were simulated by several model clusters with different positions of the moving cation. The net charge of the moving Li ion and the total bond overlap population between the moving Li ion and the other ions were used for discussion of chemical bonding of the moving Li ion. Furthermore we have estimated the local cluster energy (LCE) to compare the energy change in the different moving path of the Li ion. The total bond overlap population of the moving Li ion along the conduction path changed smaller than those of the other paths.On the other hand, the changes of the net charges of the moving Li ions were similar in any paths. The change of the LCE in the model cluster of the conduction path was much smaller than that in another model cluster.As the results, the smaller change of the total bond overlap population of the moving Li ions played an important role for the fast ion movement in the Li ion conductors, rather than the change of the net charge of the moving Li ions. This bonding state of the moving Li ions is one of the characteristics of the electronic state in Li ion conductors. |
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| 書誌情報 | 発行日 2009-05-14 | |||||
| フォーマット | ||||||
| 内容記述タイプ | Other | |||||
| 内容記述 | application/pdf | |||||
| 出版者 | ||||||
| 出版者 | Elsevier | |||||
