期刊論文
| 學年 | 86 |
|---|---|
| 學期 | 1 |
| 出版（發表）日期 | 1997-11-15 |
| 作品名稱 | Ab initio diffusional potential energy surface for CO chemisorption on Pd{110} at high coverage: Coupled translation and rotation |
| 作品名稱（其他語言） | |
| 著者 | Hu, P.; King, D. A.; Crampin, S.; 李明憲; Lee, Ming-hsien; Payne, M. C. |
| 單位 | 淡江大學物理學系 |
| 出版者 | College Park: American Institute of Physics (AIP) |
| 著錄名稱、卷期、頁數 | Journal of chemical physics 107(19), pp.8103-8109 |
| 摘要 | The ground statepotential energy surface for CO chemisorption across Pd{110} has been calculated using density functional theory with gradient corrections at monolayer coverage. The most stable site corresponds well with the experimental adsorption heat, and it is found that the strength of binding to sites is in the following order: pseudo-short-bridge>atop>long-bridge>hollow. Pathways and transition states for CO surfacediffusion, involving a correlation between translation and orientation, are proposed and discussed. |
| 關鍵字 | |
| 語言 | en |
| ISSN | 0021-9606 |
| 期刊性質 | 國外 |
| 收錄於 | |
| 產學合作 | |
| 通訊作者 | |
| 審稿制度 | |
| 國別 | USA |
| 公開徵稿 | |
| 出版型式 | 紙本 |
| 相關連結 |
機構典藏連結 ( http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/27559 ) |