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Total Cluster Energy Calculation of Lithium Ion Conductors by the DV-Xα Method
http://hdl.handle.net/10132/3411
http://hdl.handle.net/10132/34119c66a2ec-0d68-4f8f-a6a0-77bd2c710bd0
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
kowada_2009_05.pdf (139.6 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 | Total Cluster Energy Calculation of Lithium Ion Conductors by the DV-Xα Method | |||||
| 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 method | |||||
| キーワード | ||||||
| 主題Scheme | Other | |||||
| 主題 | the DV-X 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× Nishitani, W× Ogasawara, K |
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| 抄録 | ||||||
| 内容記述タイプ | Abstract | |||||
| 内容記述 | Recently several programs for the total cluster energy calculation have been developing in the DV-Xα method. In this study, we have tried to calculate and compare total cluster energies of several diatomic molecules and model clusters of ionic conductors. The total cluster energies of diatomic molecules have minimum near the equilibrium atomic distance of each molecules though the absolute value of the total cluster energy were slightly different each other. In the case of the model cluster of the Li3N crystal, which is one of the typical Li ion conductors, we have obtained the energy change as a function of the site during the movement of a Li ion. The energy change with the movement of the Li ion along the conduction path was considerably smaller than along other paths, consistent with the results by the band calculation and experiments. The total cluster energy calculation method was enough useful for the discussion of the cluster energy. | |||||
| 書誌情報 |
International Journal of Quantum Chemistry 巻 109, 号 12, p. 2658-2663, 発行日 2009-05-14 |
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| ISSN | ||||||
| 収録物識別子タイプ | ISSN | |||||
| 収録物識別子 | 1097461X | |||||
| DOI | ||||||
| 関連タイプ | isVersionOf | |||||
| 識別子タイプ | DOI | |||||
| 関連識別子 | 10.1002/qua.22084 | |||||
| 権利 | ||||||
| 権利情報 | Copyright 2009 Wiley Periodicals, Inc. | |||||
| フォーマット | ||||||
| 内容記述タイプ | Other | |||||
| 内容記述 | application/pdf | |||||
| 著者版フラグ | ||||||
| 出版タイプ | AM | |||||
| 出版タイプResource | http://purl.org/coar/version/c_ab4af688f83e57aa | |||||
| 出版者 | ||||||
| 出版者 | Wiley | |||||
| 関係URI | ||||||
| 識別子タイプ | URI | |||||
| 関連識別子 | http://www3.interscience.wiley.com/journal/29830/home | |||||
| 関連名称 | http://www3.interscience.wiley.com/journal/29830/home | |||||
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Cite as
Kowada, Y, Nishitani, W, Ogasawara, K, 2009, Total Cluster Energy Calculation of Lithium Ion Conductors by the DV-Xα Method: Wiley, 2658–2663 p.
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