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First-principles calculations of hydrogen monomers and dimers adsorbed in graphene and carbon nanotubes
http://hdl.handle.net/2297/34650
http://hdl.handle.net/2297/34650a3bd224a-8f86-4dca-a125-54aa305ee329
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
SC-PR-SAITO-M-044702.pdf (406.7 kB)
Download is available from 9999/12/31.
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| Item type | 学術雑誌論文 / Journal Article(1) | |||||
|---|---|---|---|---|---|---|
| 公開日 | 2017-11-09 | |||||
| タイトル | ||||||
| タイトル | First-principles calculations of hydrogen monomers and dimers adsorbed in graphene and carbon nanotubes | |||||
| 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 |
Alam, Mohammad Shafiul
× Alam, Mohammad Shafiul× Muttaqien, Fahdzi× Setiadi, Agung× Saito, Mineo |
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| 書誌情報 |
Journal of the Physical Society of Japan 巻 82, 号 4, p. 044702, 発行日 2013-04-01 |
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| ISSN | ||||||
| 収録物識別子タイプ | ISSN | |||||
| 収録物識別子 | 0031-9015 | |||||
| NCID | ||||||
| 収録物識別子タイプ | NCID | |||||
| 収録物識別子 | AA00704814 | |||||
| DOI | ||||||
| 関連タイプ | isVersionOf | |||||
| 識別子タイプ | DOI | |||||
| 関連識別子 | 10.7566/JPSJ.82.044702 | |||||
| 出版者 | ||||||
| 出版者 | Physical Society of Japan 日本物理学会 (JPS) | |||||
| 抄録 | ||||||
| 内容記述タイプ | Abstract | |||||
| 内容記述 | By using first-principles electronic structure calculations, we study hydrogen monomers and dimers in graphene, the armchair edge (5; 5) carbon nanotube (CNT), and the zigzag edge (10; 0) CNT. We find that the monomers in the above three carbon nanomaterials have a magnetic moment of 1μB. In the case of the CNTs, the hydrogen atoms are located on the outer side of the CNTs. In the most stable structures of the dimers in the above three carbon materials, the two hydrogen atoms are bonded to host carbon atoms which are nearest-neighbors. In the case of graphene, the two atoms are located on opposite sides, whereas in the case of the armchair edge (5; 5) CNT and zigzag edge (10; 0) CNT, both hydrogen atoms are located on the outer side. The electronic structures of the most stable geometries are found to be nonmagnetic. However, when the two hydrogen atoms are bonded to second-nearest-neighbor carbon atoms, the magnetic moment is found to be 2μB. © 2013 The Physical Society of Japan. | |||||
| 内容記述 | ||||||
| 内容記述タイプ | Other | |||||
| 内容記述 | 出版者照会後に全文公開 | |||||
| 著者版フラグ | ||||||
| 出版タイプ | AM | |||||
| 出版タイプResource | http://purl.org/coar/version/c_ab4af688f83e57aa | |||||
| 関連URI | ||||||
| 識別子タイプ | URI | |||||
| 関連識別子 | http://www.jps.or.jp/ | |||||
