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Stability and dynamical process of graphene adatom and its dimer
http://hdl.handle.net/2297/25270
http://hdl.handle.net/2297/252702176469f-0b18-4ac0-bac9-8be0a3af6c70
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
SC-PR-SAITO-M-74605.pdf (490.0 kB)
Download is available from 9999/12/31.
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| Item type | 学術雑誌論文 / Journal Article(1) | |||||
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| 公開日 | 2017-11-09 | |||||
| タイトル | ||||||
| タイトル | Stability and dynamical process of graphene adatom and its dimer | |||||
| 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 |
Uramoto, Yukari
× Uramoto, Yukari× Saito, Mineo |
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| 提供者所属 | ||||||
| 内容記述タイプ | Other | |||||
| 内容記述 | 金沢大学理工研究域数物科学系 | |||||
| 書誌情報 |
Journal of the Physical Society of Japan 巻 79, 号 7, p. 74605, 発行日 2010-01-01 |
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| ISSN | ||||||
| 収録物識別子タイプ | ISSN | |||||
| 収録物識別子 | 0031-9015 | |||||
| DOI | ||||||
| 関連タイプ | isVersionOf | |||||
| 識別子タイプ | DOI | |||||
| 関連識別子 | 10.1143/JPSJ.79.074605 | |||||
| 出版者 | ||||||
| 出版者 | Physical Society of Japan (JPS) 日本物理学会 | |||||
| 抄録 | ||||||
| 内容記述タイプ | Abstract | |||||
| 内容記述 | The stabilities and atomic geometries of the graphene adatom and its dimer are studied using firstprinciples calculations based on the spin-polarized density functional theory. In the most stable structure, the adatom is located above the bond-center site. We also find a metastable structure whose symmetry is D3h and whose formation energy is slightly (0.22 eV) higher than that of the most stable structure. In the most stable structure of the dimer, two pentagons and two heptagons are formed. Since the energy for dissociating the most stable dimer into two isolated adatoms is very large (6.23 eV), we expect that this dimer is observed under certain condition. On the other hand, in the metastable structure whose formation energy is only 0.30 eV higher than that of the most stable structure, the C2 molecule is bonded with the graphene plane. If the metasable structure is formed instead of the most stable dimer, adatom aggregation is expected to occur because the diffusion barrier of the metastable structure is 0.16 eV, which is much smaller than that of the adatom (0.49 eV). © 2010 The Physical Society of Japan | |||||
| 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 | |||||
