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First-Principles Calculations of Hydrogen and Hydrogen-Vacancy Pairs in Graphene
https://doi.org/10.24517/00065554
https://doi.org/10.24517/00065554fe00f4a4-36e8-4fc4-b283-20212fd93569
名前 / ファイル | ライセンス | アクション |
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SC-PR-SAITO-M-36_619.pdf (1.6 MB)
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Item type | 学術雑誌論文 / Journal Article(1) | |||||
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公開日 | 2022-03-10 | |||||
タイトル | ||||||
タイトル | First-Principles Calculations of Hydrogen and Hydrogen-Vacancy Pairs in Graphene | |||||
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 | |||||
ID登録 | ||||||
ID登録 | 10.24517/00065554 | |||||
ID登録タイプ | JaLC | |||||
著者 |
Nurainun, Nyayu Siti
× Nurainun, Nyayu Siti× Lin, Jianbo× Alam, Mohammad Shafiul× Nishida, Kazunori× Saito, Mineo |
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著者別表示 |
斎藤, 峯雄
× 斎藤, 峯雄 |
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提供者所属 | ||||||
内容記述タイプ | Other | |||||
内容記述 | 金沢大学ナノマテリアル研究所 / 金沢大学理工研究域数物科学系 | |||||
書誌情報 |
Transactions of the Materials Research Society of Japan 巻 36, 号 4, p. 619-621, 発行日 2011 |
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ISSN | ||||||
収録物識別子タイプ | ISSN | |||||
収録物識別子 | 1382-3469 | |||||
ISSN | ||||||
収録物識別子タイプ | ISSN | |||||
収録物識別子 | 2188-1650 | |||||
NCID | ||||||
収録物識別子タイプ | NCID | |||||
収録物識別子 | AA10850652 | |||||
DOI | ||||||
関連タイプ | isIdenticalTo | |||||
識別子タイプ | DOI | |||||
関連識別子 | 10.14723/tmrsj.36.619 | |||||
出版者 | ||||||
出版者 | The Materials Research Society of Japan 日本MRS | |||||
抄録 | ||||||
内容記述タイプ | Abstract | |||||
内容記述 | We study mono-hydrogen and hydrogen-vacancy pair in graphene by using first-principles calculations. In the most stable structure of mono-hydrogen, the hydrogen atom is bonded to one of the carbon atoms in the graphene sheet. The energy of the most stable spin-polarized state is 80 meV lower than that of the nonmagnetic state. We also study the hydrogen mono-vacancy pair. The dissociation energy of this pair into mono-vacancy and mono-hydrogen in graphene is positive (3.0eV). Therefore, when hydrogen diffuses, this complex is expected to be formed and this pair is nonmagnetic. | |||||
権利 | ||||||
権利情報 | Copyright © The Materials Research Society of Japan 日本MRS | |||||
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 | |||||
関連URI | ||||||
識別子タイプ | URI | |||||
関連識別子 | https://www.jstage.jst.go.jp/browse/tmrsj/-char/en | |||||
関連名称 | https://www.jstage.jst.go.jp/browse/tmrsj/-char/en | |||||
関連URI | ||||||
識別子タイプ | DOI | |||||
関連識別子 | https://doi.org/10.14723/tmrsj.36.619 | |||||
関連名称 | https://doi.org/10.14723/tmrsj.36.619 | |||||
関連URI | ||||||
識別子タイプ | URI | |||||
関連識別子 | http://www.mrs-j.org/ | |||||
関連名称 | http://www.mrs-j.org/ |