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Ab-initio Molecular Dynamics Simulation of Li Insertion in C_<60>
https://doi.org/10.50974/00043658
https://doi.org/10.50974/00043658a9b84ad4-e638-4a81-9fb5-0091875d9800
名前 / ファイル | ライセンス | アクション |
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KJ00004200669.pdf (844.1 kB)
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Item type | 紀要論文 / Departmental Bulletin Paper(1) | |||||
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公開日 | 2008-05-02 | |||||
タイトル | ||||||
タイトル | Ab-initio Molecular Dynamics Simulation of Li Insertion in C_<60> | |||||
言語 | ||||||
言語 | eng | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | C_<60> | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | Li | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | endohedral fullerene | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | ab-initio molecular dynamics | |||||
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 | departmental bulletin paper | |||||
ID登録 | ||||||
ID登録 | 10.50974/00043658 | |||||
ID登録タイプ | JaLC | |||||
著者 |
Maruyama, Yutaka
× Maruyama, Yutaka× Ohno, Kaoru× Esfarjani, Keivan× Kawazoe, Yoshiyuki |
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抄録 | ||||||
内容記述タイプ | Abstract | |||||
内容記述 | Complexes composed of fullerenes and metal elements offer important examples as new nanomaterials in the field of materials design. In the collisions between C^-_<60> and Li^+ in plasma state, there is a possibility that the endohederal fullerene, Li@C_<60> is created as well as Li@C_<58> and so on. To study this phenomenon theoretically, we perform an all-electron mixed basis ab initio molecular dynamics simulation at 1, 000K which was developed by ourselves. When Li^+ with the kinetic energy ~5eV hits the center of a six-membered ring of C^-_<60>, an endohedral complex, Li@C_<60> is created. This direcet insertion process is possible because the ionic radius of Li^+ is shorter then the radius of a six-membered ring. However, if either the kinetic energy is lower or the collision occurs off-center, the Li^+ ion stays outside and C_<60> is deformed by the shock. | |||||
書誌情報 |
Science reports of the Research Institutes, Tohoku University. Ser. A, Physics, chemistry and metallurgy 巻 41, 号 2, p. 183-186, 発行日 1996-03-22 |
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ISSN | ||||||
収録物識別子タイプ | ISSN | |||||
収録物識別子 | 00408808 | |||||
書誌レコードID | ||||||
収録物識別子タイプ | NCID | |||||
収録物識別子 | AA00836167 | |||||
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 | VoR | |||||
出版タイプResource | http://purl.org/coar/version/c_970fb48d4fbd8a85 | |||||
出版者 | ||||||
出版者 | Tohoku University | |||||
資源タイプ | ||||||
内容記述タイプ | Other | |||||
内容記述 | 紀要類(bulletin) | |||||
登録日 | ||||||
日付 | 2008-05-02 | |||||
日付タイプ | Created | |||||
公開日(投稿完了日) | ||||||
日付 | 2008-05-02 | |||||
日付タイプ | Created | |||||
発行日 | ||||||
日付 | 1996-03-22 | |||||
日付タイプ | Created | |||||
フォーマット | ||||||
内容記述タイプ | Other | |||||
内容記述 | 844053 bytes | |||||
公開範囲 | ||||||
値 | 学外 | |||||
更新日 | ||||||
日付 | 2010-01-27 | |||||
日付タイプ | Created |