期刊論文
| 學年 | 95 |
|---|---|
| 學期 | 2 |
| 出版（發表）日期 | 2007-03-15 |
| 作品名稱 | Surface structures of atomic hydrogen adsorbed on Cu(1 1 1) surface studied by density-functional-theory calculations |
| 作品名稱（其他語言） | |
| 著者 | Luo, M.-F.; Hu, G.-R.; Lee, Ming-hsien |
| 單位 | 淡江大學物理學系 |
| 出版者 | Netherlands: Elsevier |
| 著錄名稱、卷期、頁數 | Surface Science 601(6), pp.1461-1466 |
| 摘要 | The surface structures of atomic hydrogen adsorbed on Cu(1 1 1) surface have been studied theoretically by using density-functional-theory calculations. The results show that 0.67 ML hydrogen adsorbed on threefold hollow sites forming (3 × 1) superstructure and 0.5 ML hydrogen adsorbed on threefold hollow sites forming (2 × 2)-2H superstructure with central H at trigonal sites induce most significant substrate reconstructions and that fits best the observed (3 × 3) and (2 × 2) LEED patterns, respectively. The potential energies for the hydrogen in these two models are also lower than those in other competing models. Accordingly, these two models are the most preferable structures for 0.5–0.67 ML and 0.3–0.5 ML hydrogen adsorbed on the Cu(1 1 1) surface. In addition, the calculations also suggest that the lateral H–H interaction is not of simple repulsion and how the adsorbed hydrogen is arrayed is important in modifying the adsorption energy. |
| 關鍵字 | Adsorption; Atomic hydrogen; Cu(1 1 1); Density-functional-theory calculations; Reconstruction; Adsorption energy |
| 語言 | en |
| ISSN | 0039-6028 |
| 期刊性質 | 國外 |
| 收錄於 | |
| 產學合作 | |
| 通訊作者 | Luo, M.-F.; Lee, Ming-hsien |
| 審稿制度 | 是 |
| 國別 | NLD |
| 公開徵稿 | |
| 出版型式 | 紙本 電子版 |
| 相關連結 |
機構典藏連結 ( http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/27921 ) |