期刊論文
| 學年 | 85 |
|---|---|
| 學期 | 1 |
| 出版（發表）日期 | 1997-01-01 |
| 作品名稱 | Site symmetry dependence of repulsive interactions between chemisorbed oxygen atoms on Pt{100}-(1×1) |
| 作品名稱（其他語言） | |
| 著者 | Ge, Q.; Hu, P.; King, D. A.; 李明憲; Lee, M. H.; White, J. A.; Payne, M. C. |
| 單位 | 淡江大學物理學系 |
| 出版者 | American Institute of Physics (AIP) |
| 著錄名稱、卷期、頁數 | Journal of chemical physics 106(3), pp.1210-1215 |
| 摘要 | Ab initio total energy calculations using density functional theory with the generalized gradient approximation have been performed for the chemisorption of oxygen atoms on a Pt$100%-~131! slab. Binding energies for the adsorption of oxygen on different high-symmetry sites are presented. The bridge site is the most stable at a coverage of 0.5 ML, followed by the fourfold hollow site. The atop site is the least stable. This finding is rationalized by analyzing the ‘‘local structures’’ formed upon oxygen chemisorption. The binding energies and heats of adsorption at different oxygen coverages show that pairwise repulsive interactions are considerably stronger between oxygen atoms occupying fourfold sites than those occupying bridge sites. Analysis of the partial charge densities associated with Bloch states demonstrates that the O–Pt bond is considerably more localized at the bridge site. These effects cause a sharp drop in the heats of adsorption for oxygen on hollow sites when the coverage is increased from 0.25 to 0.5 ML. Mixing between oxygen p orbitals and Pt d orbitals can be observed over the whole metal d-band energy range. |
| 關鍵字 | |
| 語言 | en |
| ISSN | 0021-9606 |
| 期刊性質 | 國內 |
| 收錄於 | |
| 產學合作 | |
| 通訊作者 | |
| 審稿制度 | |
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| 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/987654321/27558 ) |