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Energetics and electronic structures of perylene confined in carbon nanotubes
http://hdl.handle.net/2241/00154156
http://hdl.handle.net/2241/0015415603bdfb9d-c280-46ec-a66f-f36164dc95e4
名前 / ファイル | ライセンス | アクション |
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RSOS_5-6 (858.4 kB)
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Item type | Journal Article(1) | |||||
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公開日 | 2019-01-25 | |||||
タイトル | ||||||
タイトル | Energetics and electronic structures of perylene confined in carbon nanotubes | |||||
言語 | ||||||
言語 | eng | |||||
資源タイプ | ||||||
資源 | http://purl.org/coar/resource_type/c_6501 | |||||
タイプ | journal article | |||||
著者 |
岡田, 晋
× 岡田, 晋× Nagasawa, Yuya× Koyama, Takeshi |
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抄録 | ||||||
内容記述タイプ | Abstract | |||||
内容記述 | The energetics and geometries of perylene encapsulated in carbon nanotubes (CNTs) have been investigated employing density functional theory using the generalized gradient approximation combined with the van der Waals correction. Our calculations show that the encapsulated perylene molecules possess two metastable molecular conformations with respect to the CNT wall, which are almost degenerate with each other. A standing conformation, with respect to the CNT wall, is the ground state conformation for a semiconducting (19,0)CNT, while a lying conformation is the ground state for a metallic (11,11)CNT. Cooperation and competition between perylene–perylene and perylene–CNT interactions cause these possible perylene conformations inside CNTs. However, the electronic structure of the CNT encapsulating the perylene molecules is found to be insensitive to the molecular conformation. | |||||
書誌情報 |
Royal Society Open Science 巻 5, 号 6, p. 180359, 発行日 2018-06 |
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ISSN | ||||||
収録物識別子タイプ | ISSN | |||||
収録物識別子 | 2054-5703 | |||||
PubMed番号 | ||||||
識別子タイプ | PMID | |||||
関連識別子 | 30110483 | |||||
DOI | ||||||
識別子タイプ | DOI | |||||
関連識別子 | 10.1098/rsos.180359 | |||||
権利 | ||||||
権利情報 | ©2018 The Authors. Published by the Royal Society under the terms of the Creative Commons Attribution License http://creativecommons.org/licenses/by/4.0/, which permits unrestricted use, provided the original author and source are credited. | |||||
著者版フラグ | ||||||
値 | publisher | |||||
出版者 | ||||||
出版者 | the Royal Society |