First-principles study of oxygenated diamond (001) surfaces with and without hydrogen
文献类型：期刊论文
| 作者 | Yang, HX ; Xu, LF ; Gu, CZ ; Zhang, SB |
| 刊名 | APPLIED SURFACE SCIENCE
 |
| 出版日期 | 2007 |
| 卷号 | 253期号:9页码:4260 |
| 关键词 | TEMPERATURE-PROGRAMMED DESORPTION SPECTROSCOPY WATER RECONSTRUCTION OXIDATION PLASMA CARBON GAS |
| ISSN号 | 0169-4332 |
| 通讯作者 | Gu, CZ: Chinese Acad Sci, Inst Phys, Natl Lab Condensed Matter Phys, POB 603, Beijing 100080, Peoples R China. |
| 中文摘要 | The structural characterization of oxygenated diamond (001) surface with and without H-presence has been investigated by the density-functional theory within the generalized gradient approximation and the plane-wave pseudopotential method. It is shown that, without the H, the O-bridge site has lower energy than the O-on-top site for both half and fully monolayer (ML) oxygen coverage. For hydrogenated diamond (001) surfaces, we found for half ML O coverage, a more stable (2 x 2):0.5H&0.5(OH) phase than the previously reported (2 x 1):0.5H&0.5(OH) phase [H. Tamura, H. Zhou, K. Sugisako, Y. Yokoi, S. Takami, M. Kubo, K. Teraishi, A. Miyamoto, A. Imamura, M.N. Gamo, T. Ando, Phys. Rev. B 61 (2000) 11025]. Furthermore, at one ML O coverage, a (2 x 2):(OH) phase is the most stable structure than the previously reported (2 x 1):(OH) phase. With the increase of the (OH) coverage, the importance of the hydrogen bonds increases in terms of stabilizing these structures. (c) 2006 Elsevier B.V. All rights reserved. |
| 收录类别 | SCI |
| 语种 | 英语 |
| 公开日期 | 2013-09-17 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/38253]  |
| 专题 | 物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文 |
| 推荐引用方式 GB/T 7714 | Yang, HX,Xu, LF,Gu, CZ,et al. First-principles study of oxygenated diamond (001) surfaces with and without hydrogen[J]. APPLIED SURFACE SCIENCE,2007,253(9):4260. |
| APA | Yang, HX,Xu, LF,Gu, CZ,&Zhang, SB.(2007).First-principles study of oxygenated diamond (001) surfaces with and without hydrogen.APPLIED SURFACE SCIENCE,253(9),4260. |
| MLA | Yang, HX,et al."First-principles study of oxygenated diamond (001) surfaces with and without hydrogen".APPLIED SURFACE SCIENCE 253.9(2007):4260. |
入库方式： OAI收割
来源：物理研究所
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