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Intramolecular charge ordering in the multi molecular orbital system (TTM-TTP)I3
http://hdl.handle.net/2237/14165
http://hdl.handle.net/2237/141655ebe1f59-d4ae-4b2f-b836-cd126301cf23
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
GetPDFServlet.pdf (532.9 kB)
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| Item type | 学術雑誌論文 / Journal Article(1) | |||||
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| 公開日 | 2010-09-17 | |||||
| タイトル | ||||||
| タイトル | Intramolecular charge ordering in the multi molecular orbital system (TTM-TTP)I3 | |||||
| 言語 | en | |||||
| 著者 |
Bonnet, Marie-Laure
× Bonnet, Marie-Laure× Robert, Vincent× Tsuchiizu, Masahisa× Omori, Yukiko× Suzumura, Yoshikazu |
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| アクセス権 | ||||||
| アクセス権 | open access | |||||
| アクセス権URI | http://purl.org/coar/access_right/c_abf2 | |||||
| 権利 | ||||||
| 言語 | en | |||||
| 権利情報 | Copyright (2010) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. | |||||
| 抄録 | ||||||
| 内容記述タイプ | Abstract | |||||
| 内容記述 | Starting from the structure of the (TTM-TTP)I3 molecular-based material, we examine the characteristics of frontier molecular orbitals using ab initio (CASSCF/CASPT2) configurations interaction calculations. It is shown that the singly occupied and second-highest-occupied molecular orbitals are close to each other, i.e., this compound should be regarded as a two-orbital system. By dividing virtually the [TTM-TTP] molecule into three fragments, an effective model is constructed to rationalize the origin of this picture. In order to investigate the low-temperature, symmetry breaking experimentally observed in the crystal, the electronic distribution in a pair of [TTM-TTP] molecules is analyzed from CASPT2 calculations. Our inspection supports and explains the speculated intramolecular charge ordering which is likely to give rise to low-energy magnetic properties. | |||||
| 言語 | en | |||||
| 出版者 | ||||||
| 出版者 | American Institute of Physics | |||||
| 言語 | en | |||||
| 言語 | ||||||
| 言語 | eng | |||||
| 資源タイプ | ||||||
| 資源タイプresource | http://purl.org/coar/resource_type/c_6501 | |||||
| タイプ | journal article | |||||
| 出版タイプ | ||||||
| 出版タイプ | VoR | |||||
| 出版タイプResource | http://purl.org/coar/version/c_970fb48d4fbd8a85 | |||||
| DOI | ||||||
| 関連タイプ | isVersionOf | |||||
| 識別子タイプ | DOI | |||||
| 関連識別子 | https://doi.org/10.1063/1.3432764 | |||||
| ISSN | ||||||
| 収録物識別子タイプ | PISSN | |||||
| 収録物識別子 | 0021-9606 | |||||
| 書誌情報 |
en : THE JOURNAL OF CHEMICAL PHYSICS 巻 132, 号 21, p. 214705-214705, 発行日 2010-06 |
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| フォーマット | ||||||
| 値 | application/pdf | |||||
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| 値 | publisher | |||||
| URI | ||||||
| 識別子 | http://hdl.handle.net/2237/14165 | |||||
| 識別子タイプ | HDL | |||||
| URI | ||||||
| 識別子 | http://dx.doi.org/10.1063/1.3432764 | |||||
| 識別子タイプ | DOI | |||||
