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Geometry and electronic structure of magic iron oxide clusters
https://nitech.repo.nii.ac.jp/records/4701
https://nitech.repo.nii.ac.jp/records/4701d6f66da5-b974-4b0e-917a-96eec543ed7d
名前 / ファイル | ライセンス | アクション |
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本文_fulltext (442.8 kB)
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(c)1999 The American Physical Society
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Item type | 学術雑誌論文 / Journal Article(1) | |||||
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公開日 | 2012-11-06 | |||||
タイトル | ||||||
言語 | en | |||||
タイトル | Geometry and electronic structure of magic iron oxide clusters | |||||
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 | |||||
著者 |
Wang, Q.
× Wang, Q.× Sun, Q.× Sakurai, M.× Yu, J. Z.× Gu, B. L.× Sumiyama, Kenji× Kawazoe, Y. |
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著者別名 | ||||||
姓名 | 隅山, 兼治 | |||||
書誌情報 |
PHYSICAL REVIEW B 巻 59, 号 19, p. 12672-12677, 発行日 1999-05-15 |
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出版者 | ||||||
出版者 | American Physical Society | |||||
ISSN | ||||||
収録物識別子タイプ | ISSN | |||||
収録物識別子 | 10980121 | |||||
書誌レコードID(NCID) | ||||||
収録物識別子タイプ | NCID | |||||
収録物識別子 | AA11187113 | |||||
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 | |||||
内容記述 | ||||||
内容記述タイプ | Other | |||||
内容記述 | The magic iron oxide cluster Fe13O8 is found by using a reactive laser vaporized cluster source. From first-principles calculations, the equilibrium geometry is determined to be of D4h symmetry. Comparing with Fe13O6, Fe12O9, and Fe14O7, Fe13O8 has a closed electron configuration in highest occupied molecular orbital (HOMO), a large gap of HOMO-lowest unoccupied molecular orbital, and large binding energy, which suggest that it is most stable, confirming our experimental observation. The main interaction between oxygen and iron atoms in the cluster is the hybridization between O-2p and Fe-3d orbitals. The electronic structure and magnetic properties for this magic iron oxide cluster are discussed in detail. | |||||
フォーマット | ||||||
内容記述タイプ | Other | |||||
内容記述 | application/pdf |