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First principles centroid molecular dynamics simulation of hydride in nanoporous C12A7:H-
https://repo.qst.go.jp/records/48454
https://repo.qst.go.jp/records/484546d510da2-d8d6-4068-8967-9d926b2a2658
| Item type | 学術雑誌論文 / Journal Article(1) | |||||
|---|---|---|---|---|---|---|
| 公開日 | 2018-02-06 | |||||
| タイトル | ||||||
| タイトル | First principles centroid molecular dynamics simulation of hydride in nanoporous C12A7:H- | |||||
| 言語 | ||||||
| 言語 | eng | |||||
| 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 | |||||
| アクセス権 | ||||||
| アクセス権 | metadata only access | |||||
| アクセス権URI | http://purl.org/coar/access_right/c_14cb | |||||
| 著者 |
池田, 隆司
× 池田, 隆司× 池田 隆司 |
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| 抄録 | ||||||
| 内容記述タイプ | Abstract | |||||
| 内容記述 | Hydrides in nanoporous [Ca24Al28O64]4+(H-)4 (C12A7:H-) were investigated via first principles centroid molecular dynamics (CMD). The quality of our CMD simulations was assessed by examining the temperature dependence of the distribution of hydrides in the cages constituting the C12A7 framework. The vibrational states of C12A7:H- were analyzed by using the trajectories of the centroids generated in our CMD simulations. We find that the rattling motions of H- and D- behave qualitatively differently, resulting in non-trivial isotope effects, which are suggested to be detectable by using infrared and Raman spectroscopy. | |||||
| 書誌情報 |
The Journal of Chemical Physics 巻 146, 号 20, p. 204503-1-204503-7, 発行日 2017-05 |
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| 出版者 | ||||||
| 出版者 | AIP Publishing | |||||
| ISSN | ||||||
| 収録物識別子タイプ | ISSN | |||||
| 収録物識別子 | 0021-9606 | |||||
| DOI | ||||||
| 識別子タイプ | DOI | |||||
| 関連識別子 | 10.1063/1.4983707 | |||||
| 関連サイト | ||||||
| 識別子タイプ | DOI | |||||
| 関連識別子 | http://dx.doi.org/10.1063/1.4983707 | |||||
| 関連名称 | http://dx.doi.org/10.1063/1.4983707 | |||||
