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First-Principle Density-Functional-Theory Calculation of Water Molecule on Graphene Defects
http://hdl.handle.net/2297/44802
http://hdl.handle.net/2297/44802797d51ea-6be2-4ed9-a2fb-a806218e5a07
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
ISCS2013Proceedings-53-57.pdf (375.8 kB)
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| Item type | 報告書 / Research Paper(1) | |||||
|---|---|---|---|---|---|---|
| 公開日 | 2017-10-03 | |||||
| タイトル | ||||||
| タイトル | First-Principle Density-Functional-Theory Calculation of Water Molecule on Graphene Defects | |||||
| 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_18ws | |||||
| 資源タイプ | research report | |||||
| 著者 |
Marhamni, Syaputra
× Marhamni, Syaputra× Mineo, Saito |
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| 書誌情報 |
Recent development in computational science : Selected Papers from the International Symposium on Computational Science - International Symposium on Computational Science Kanazawa University, Japan 巻 4, p. 53-57, 発行日 2013-02-01 |
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| ISSN | ||||||
| 収録物識別子タイプ | ISSN | |||||
| 収録物識別子 | 2223-0785 | |||||
| 出版者 | ||||||
| 出版者 | Kanazawa e-Publishing | |||||
| 抄録 | ||||||
| 内容記述タイプ | Abstract | |||||
| 内容記述 | We investigate structural and electronic properties of water molecules adsorbed on graphene by using the density functional theory based on the generalized gradient approximation. We use pseudopotentials and plane wave basis set to study water molecules interacting with a perfect graphene, and graphene defects such as monovacancy, divacancy, and Stone Wales defect. It is found that adsorption energies in the case of defects are smaller than that of the perfect graphene. It is concluded that the perfect graphene and graphene defects are hydrophobic since the calculated adsorption energies are small. | |||||
| 権利 | ||||||
| 権利情報 | Organizing Committee of ISCS 2013 | |||||
| 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 | |||||
