| Adsorption and reaction of CO on (100) surface of SrTiO(3) by density function theory calculation | |
| Yun Jiang-Ni1; Zhang Zhi-Yong1; Zhang Fu-Chun2 | |
| 2008-09-01 | |
| 发表期刊 | CHINESE PHYSICS LETTERS
 |
| 卷号 | 25期号:9页码:3364-3367 |
| 摘要 | Adsorption and reaction of CO on two possible terminations of SrTiO(3) ( 100) surface are investigated by the first- principles calculation of plane wave ultrasoft pseudopotential based on the density function theory. The adsorption energy, Mulliken population analysis, density of states ( DOS) and electronic density difference of CO on SrTiO3 ( 100) surface, which have never been investigated before as far as we know are performed. The calculated results reveal that the Ti-CO orientation is the most stable configuration and the adsorption energy ( 0.449 eV) is quite small. CO molecules adsorb weakly on the SrTiO3 ( 100) surface, there is predominantly electrostatic attraction between CO and the surface rather than a chemical bonding mechanism. |
| 文章类型 | Article |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 收录类别 | SCI |
| 关键词[WOS] | ELECTRONIC-STRUCTURE ; FILMS |
| 语种 | 英语 |
| WOS研究方向 | Physics |
| WOS类目 | Physics, Multidisciplinary |
| WOS记录号 | WOS:000258916400072 |
| 引用统计 | |
| 文献类型 | 期刊论文 |
| 条目标识符 | http://ir.opt.ac.cn/handle/181661/25213 |
| 专题 | 研究生部 |
| 作者单位 | 1.NW Univ Xian, Sch Informat Sci & Technol, Xian 710127, Peoples R China 2.Chinese Acad Sci, Xian Inst Opt & Precis Mech, Xian 710068, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yun Jiang-Ni,Zhang Zhi-Yong,Zhang Fu-Chun. Adsorption and reaction of CO on (100) surface of SrTiO(3) by density function theory calculation[J]. CHINESE PHYSICS LETTERS,2008,25(9):3364-3367. |
| APA | Yun Jiang-Ni,Zhang Zhi-Yong,&Zhang Fu-Chun.(2008).Adsorption and reaction of CO on (100) surface of SrTiO(3) by density function theory calculation.CHINESE PHYSICS LETTERS,25(9),3364-3367. |
| MLA | Yun Jiang-Ni,et al."Adsorption and reaction of CO on (100) surface of SrTiO(3) by density function theory calculation".CHINESE PHYSICS LETTERS 25.9(2008):3364-3367. |
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| 文件名称/大小 | 文献类型 | 版本类型 | 开放类型 | 使用许可 | ||
| Adsorption and react（4718KB） | 期刊论文 | 出版稿 | 限制开放 | CC BY-NC-SA | 请求全文 | |
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