First-principles calculations of Cs adsorbed on Cu(001): Quantum size effect in surface energetics and surface chemical reactivities
文献类型：期刊论文
| 作者 | Sun, B ; Zhang, P ; Duan, SQ ; Zhao, XG ; Xue, QK |
| 刊名 | PHYSICAL REVIEW B
 |
| 出版日期 | 2007 |
| 卷号 | 75期号:24 |
| ISSN号 | 1098-0121 |
| 中文摘要 | First-principles calculations of Cu(001) free-standing thin films have been performed to investigate the oscillatory quantum size effects exhibited in surface energy, work function, atomic relaxation, and adsorption energy of a cesium adsorbate. Quantum well states have been identified and clarified at particular k points corresponding to the stationary extrema in the bulk Brillouin zone, and are in good agreement with experimental observations. The calculated surface energetics and geometry relaxations clearly feature quantum oscillations as a function of the film thickness, with oscillation periods characterized by a superposition of long and short length scales. Furthermore, we have investigated Cs adsorption onto Cu(001) thin films as a function of the film thickness. Our systematically calculated results clearly show large-amplitude quantum oscillations in adsorption energetics, which may be used to tailor catalysis, chemical reactions, and other surface processes in nanostructured materials. |
| 收录类别 | SCI |
| 公开日期 | 2013-09-17 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/38230]  |
| 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 | Sun, B,Zhang, P,Duan, SQ,et al. First-principles calculations of Cs adsorbed on Cu(001): Quantum size effect in surface energetics and surface chemical reactivities[J]. PHYSICAL REVIEW B,2007,75(24). |
| APA | Sun, B,Zhang, P,Duan, SQ,Zhao, XG,&Xue, QK.(2007).First-principles calculations of Cs adsorbed on Cu(001): Quantum size effect in surface energetics and surface chemical reactivities.PHYSICAL REVIEW B,75(24). |
| MLA | Sun, B,et al."First-principles calculations of Cs adsorbed on Cu(001): Quantum size effect in surface energetics and surface chemical reactivities".PHYSICAL REVIEW B 75.24(2007). |
入库方式： OAI收割
来源：物理研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。