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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 |
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| DCフィールド | 値 | 言語 |
|---|---|---|
| dc.contributor.author | Ichikawa, Kazuhide | en |
| dc.contributor.author | Ikeda, Yuji | en |
| dc.contributor.author | Wagatsuma, Ayumu | en |
| dc.contributor.author | Watanabe, Kouhei | en |
| dc.contributor.author | Szarek, Paweł | en |
| dc.contributor.author | Tachibana, Akitomo | en |
| dc.contributor.alternative | 立花, 明知 | ja |
| dc.date.accessioned | 2015-04-20T06:58:59Z | - |
| dc.date.available | 2015-04-20T06:58:59Z | - |
| dc.date.issued | 2010-10-13 | - |
| dc.identifier.issn | 0020-7608 | - |
| dc.identifier.uri | http://hdl.handle.net/2433/197380 | - |
| dc.description.abstract | 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. | en |
| dc.format.mimetype | application/pdf | - |
| dc.language.iso | eng | - |
| dc.publisher | wiley | en |
| dc.rights | 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 | en |
| dc.rights | This is not the published version. Please cite only the published version. | en |
| dc.rights | 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。 | ja |
| dc.subject | wave function analysis | en |
| dc.subject | theory of chemical bond | en |
| dc.subject | stress tensor | en |
| dc.subject | hydrogenated aluminum cluster | en |
| dc.title | Theoretical study of hydrogenated tetrahedral aluminum clusters | en |
| dc.type | journal article | - |
| dc.type.niitype | Journal Article | - |
| dc.identifier.ncid | AA00680884 | - |
| dc.identifier.jtitle | International Journal of Quantum Chemistry | en |
| dc.identifier.volume | 111 | - |
| dc.identifier.issue | 14 | - |
| dc.identifier.spage | 3548 | - |
| dc.identifier.epage | 3555 | - |
| dc.relation.doi | 10.1002/qua.22848 | - |
| dc.textversion | author | - |
| dcterms.accessRights | open access | - |
| 出現コレクション: | 学術雑誌掲載論文等 | |
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