Stable hydroxyl network on diamond (001) via first-principles and MD investigation
文献类型：期刊论文
| 作者 | Yang, HX ; Xu, LF ; Gu, CZ ; Fang, Z ; Zhang, SB ; Chshiev, M |
| 刊名 | SURFACE SCIENCE
 |
| 出版日期 | 2009 |
| 卷号 | 603期号:20页码:3035 |
| 关键词 | TOTAL-ENERGY CALCULATIONS WAVE BASIS-SET PHOTOELECTRON-SPECTROSCOPY MOLECULAR-DYNAMICS DEPOSITED DIAMOND SURFACES HYDROGEN OXIDATION OXYGEN BORON |
| ISSN号 | 0039-6028 |
| 通讯作者 | Yang, HX (reprint author), CEA INAC, INPG, UJF, CNRS,Spintec, 17 Ave Martyrs, F-38054 Grenoble, France. |
| 中文摘要 | By precise control of substrate temperature, two kinds of structures (structure I and structure II) of coronene on Ag(110) are alternatingly observed by in situ molecular beam epitaxy-low energy electron diffraction. This series of alternating structural transition is confirmed by scanning tunneling microscopy images and density functional theory calculations. As the substrate temperature increases after the molecular monolayer growth at 250 K, the first transition from structure I to structure II occurs around 335 K, which is due to the different vibrational contributions of structures I and II to their free energy. The second transition from structure It to structure I around 367 K is due to the molecule-molecule repulsion, at that temperature the molecular island dissociation and the molecular desorption are dramatically activated and thus the molecule-molecule interaction becomes the dominant effect to the molecular structure. Comprehension of the underlying physics processes behind this alternating structural transition helps establish an understanding of the structural evolution and thermal stability of functional molecular thin films. |
| 收录类别 | SCI |
| 资助信息 | National Natural Science Foundation of China [10634070, 10774177, 50672121, 50825206]; Chair d'Excellence Program of Nanosciences Foundation of Grenoble, France |
| 语种 | 英语 |
| 公开日期 | 2013-09-24 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/53044]  |
| 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. Stable hydroxyl network on diamond (001) via first-principles and MD investigation[J]. SURFACE SCIENCE,2009,603(20):3035. |
| APA | Yang, HX,Xu, LF,Gu, CZ,Fang, Z,Zhang, SB,&Chshiev, M.(2009).Stable hydroxyl network on diamond (001) via first-principles and MD investigation.SURFACE SCIENCE,603(20),3035. |
| MLA | Yang, HX,et al."Stable hydroxyl network on diamond (001) via first-principles and MD investigation".SURFACE SCIENCE 603.20(2009):3035. |
入库方式： OAI收割
来源：物理研究所
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