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| ファイル | 記述 | サイズ | フォーマット | |
|---|---|---|---|---|
| qua.22848.pdf | 1.68 MB | Adobe PDF | 見る/開く |
| タイトル: | Theoretical study of hydrogenated tetrahedral aluminum clusters |
| 著者: | Ichikawa, Kazuhide  Ikeda, Yuji Wagatsuma, Ayumu Watanabe, Kouhei Szarek, Paweł Tachibana, Akitomo |
| 著者名の別形: | 立花, 明知 |
| キーワード: | wave function analysis theory of chemical bond stress tensor hydrogenated aluminum cluster |
| 発行日: | 13-Oct-2010 |
| 出版者: | wiley |
| 誌名: | International Journal of Quantum Chemistry |
| 巻: | 111 |
| 号: | 14 |
| 開始ページ: | 3548 |
| 終了ページ: | 3555 |
| 抄録: | We report on the structures of aluminum hydrides derived from a tetrahedral aluminum (Al[4]) cluster using ab initio quantum chemical calculation. Our calculation of binding energies of the aluminum hydrides reveals that stability of these hydrides increases as more hydrogen atoms are adsorbed, while stability of Al – H bonds decreases. We also analyze and discuss the chemical bonds of those clusters by using recently developed method based on the electronic stress tensor. |
| 著作権等: | This is the peer reviewed version of the following article: Ichikawa, K., Ikeda, Y., Wagatsuma, A., Watanabe, K., Szarek, P. and Tachibana, A. (2011), Theoretical study of hydrogenated tetrahedral aluminum clusters. Int. J. Quantum Chem., 111: 3548–3555, which has been published in final form at http://dx.doi.org/10.1002/qua.22848 This is not the published version. Please cite only the published version. この論文は出版社版でありません。引用の際には出版社版をご確認ご利用ください。 |
| URI: | http://hdl.handle.net/2433/197380 |
| DOI(出版社版): | 10.1002/qua.22848 |
| 出現コレクション: | 学術雑誌掲載論文等 |
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