First principles study of interface structure and electronic property of Au/SrTiO(3)(001)
文献类型：期刊论文
| 作者 | K. L. Zhao ; D. Chen ; D. X. Li |
| 刊名 | Computational Materials Science
 |
| 出版日期 | 2010 |
| 卷号 | 50期号:1页码:98-104 |
| 关键词 | Interface structure Electronic property Density functional theory catalytic-activity co oxidation thin-films srtio3 gold titania pseudopotentials temperature clusters systems |
| ISSN号 | 0927-0256 |
| 中文摘要 | First principles method is carried out to study the interface structure and electronic property of nine probable Au/SrTiO(3)(001) models. It is revealed that besides O or Ti vacancies having to exist in the interface, the interface energy and bonding nature are strongly dependent on the atomic configurations at interface. Such interfacial configurations in which each Au atom in the upper Au layer bonds with each O atom in the TiO(2)-terminated SrTiO(3)(001) under layer would be preferable to be formed. From the analysis of the electronic structure of the defective Au/SrTiO(3)(001) interfaces, the interactions between Au and various vacancies on SrTiO(3)(0 0 1) interface are very different. (C) 2010 Elsevier B.V. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/31745]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 推荐引用方式 GB/T 7714 | K. L. Zhao,D. Chen,D. X. Li. First principles study of interface structure and electronic property of Au/SrTiO(3)(001)[J]. Computational Materials Science,2010,50(1):98-104. |
| APA | K. L. Zhao,D. Chen,&D. X. Li.(2010).First principles study of interface structure and electronic property of Au/SrTiO(3)(001).Computational Materials Science,50(1),98-104. |
| MLA | K. L. Zhao,et al."First principles study of interface structure and electronic property of Au/SrTiO(3)(001)".Computational Materials Science 50.1(2010):98-104. |
入库方式： OAI收割
来源：金属研究所
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