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Order-N Tight-Binding Molecular Dynamics : Application to Giant Fullerenes
https://doi.org/10.50974/00043655
https://doi.org/10.50974/000436556ef19d4c-1cb7-45e9-a23c-5b60ada4a7ac
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
KJ00004200666.pdf (934.2 kB)
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| Item type | 紀要論文 / Departmental Bulletin Paper(1) | |||||
|---|---|---|---|---|---|---|
| 公開日 | 2008-05-02 | |||||
| タイトル | ||||||
| タイトル | Order-N Tight-Binding Molecular Dynamics : Application to Giant Fullerenes | |||||
| 言語 | ||||||
| 言語 | eng | |||||
| キーワード | ||||||
| 主題Scheme | Other | |||||
| 主題 | Fullerene | |||||
| キーワード | ||||||
| 主題Scheme | Other | |||||
| 主題 | order-N | |||||
| キーワード | ||||||
| 主題Scheme | Other | |||||
| 主題 | tight-binding | |||||
| キーワード | ||||||
| 主題Scheme | Other | |||||
| 主題 | 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 | 10.50974/00043655 | |||||
| ID登録タイプ | JaLC | |||||
| 著者 |
Itoh, S.
× Itoh, S.× Ordejon, P.× Drabold, D. A.× Martin, R. M.× Ihara, S. |
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| 抄録 | ||||||
| 内容記述タイプ | Abstract | |||||
| 内容記述 | We present a molecular dynamics study of the energetics and structures of very large carbon cage clusters, which has been performed using tight-binding methods, both empirical and ab initio. The use of an order-N scheme, which provides the solution of the electronic problem with an effort proportional to the size of the system, allowed us to study carbon cage clusters with up to 3840 atoms using workstation HP755 (512MB). We have considered clusters with spherical and with toroidal topology, and systematically find that spherical clusters have lower energy than toroidal clusters of the same size. However, the toroidal C_<360> and larger clusters have lower energy per atom than the fullerene C_<60>, and therefore should be possible to be synthesized. Concerning the spherical carbon cage clusters, we show that, in all cases, their minimum energy shape is markedly polyhedral rather than spherical. The clusters present nearly flat faces between each three protruding pentagon sites. The surfaces are nevertheless smooth, without sharp edges in the lines joining the pentagons, which would be present in a perfect truncated icosahedron. | |||||
| 書誌情報 |
Science reports of the Research Institutes, Tohoku University. Ser. A, Physics, chemistry and metallurgy 巻 41, 号 2, p. 163-169, 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 | 934171 bytes | |||||
| 更新日 | ||||||
| 日付 | 2010-01-27 | |||||
| 日付タイプ | Created | |||||
