Ab initio structural characterization of a hydrogen-covered diamond (001) surface
文献类型：期刊论文
| 作者 | Yu, Y ; Gu, CZ ; Xu, LF ; Zhang, SB |
| 刊名 | PHYSICAL REVIEW B
 |
| 出版日期 | 2004 |
| 卷号 | 70期号:12 |
| 关键词 | SCANNING-TUNNELING-MICROSCOPY SATURATED SI(100) SURFACE TOTAL-ENERGY CALCULATIONS WAVE BASIS-SET C(100) SURFACES DIMER RECONSTRUCTION CHEMISORPTION |
| ISSN号 | 1098-0121 |
| 通讯作者 | Gu, CZ: Chinese Acad Sci, Inst Phys, State Key Lab Surface Phys, POB 603, Beijing 100080, Peoples R China. |
| 中文摘要 | The structural characterization of a hydrogen-covered diamond(001) surface has been investigated by density-functional theory with the plane-wave pseudopotential method and the generalized gradient approximation. Structures with different hydrogen coverage, from one to two monolayers, are considered. The formation energy of different phases is analyzed as a function of hydrogen chemical potential mu(H). As mu(H) increases, the (2x1):H phase, (2x2):1.5H trough phase [or (3x1):1.33H phase for a smooth surface], and the canted (1x1):2H phase each successively become the most stable phase. The phase proposed by us, the (2x2):1.5H trough surface phase, exists over a wide range of chemical potential, and can be expected to be found in experiments. |
| 收录类别 | SCI |
| 语种 | 英语 |
| 公开日期 | 2013-09-17 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/33381]  |
| 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 | Yu, Y,Gu, CZ,Xu, LF,et al. Ab initio structural characterization of a hydrogen-covered diamond (001) surface[J]. PHYSICAL REVIEW B,2004,70(12). |
| APA | Yu, Y,Gu, CZ,Xu, LF,&Zhang, SB.(2004).Ab initio structural characterization of a hydrogen-covered diamond (001) surface.PHYSICAL REVIEW B,70(12). |
| MLA | Yu, Y,et al."Ab initio structural characterization of a hydrogen-covered diamond (001) surface".PHYSICAL REVIEW B 70.12(2004). |
入库方式： OAI收割
来源：物理研究所
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