First-principles studies of the adsorption of O(2)on Al (001)
文献类型：期刊论文
| 作者 | F. Y. Zhang ; S. G. Zhu ; Y. Y. Teng |
| 刊名 | Chinese Science Bulletin
 |
| 出版日期 | 2004 |
| 卷号 | 49期号:16页码:1768-1771 |
| 关键词 | first-principles supercelt oxygen molecule adsorption morphology electronic-structure molecular-dynamics al(111) oxygen surface temperatures oxidation aluminum |
| ISSN号 | 1001-6538 |
| 中文摘要 | The bonding and electronic structures of oxygen molecules adsorbed on Al (001) are theoretically investigated from first-principles using the density functional theory within the generalization gradient approximation (GGA) and a supercell approach. The surface is described by means of a 2 x 2 cell with a thickness of fourteen layers, which consist of 9 layers of Al atoms and 5 layers of vacuum. Oxygen molecules are situated on Al surface. The calculated results indicate that oxygen molecules with their axes parallel to the Al surface are the energetically easiest to be adsorbed on Al (001), while those vertical to the Al surface are the most difficult. There are two different processes for the adsorption of oxygen molecules on Al (001), which are O-2-->(O-2)(2)-->2O(-)-->2O(2-) and O-2-->(O-2)(-) -->O2-+O, and their occurrences are strongly dependent on the initial morphologies. |
| 原文出处 | |
| 公开日期 | 2012-04-14 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/35707]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 推荐引用方式 GB/T 7714 | F. Y. Zhang,S. G. Zhu,Y. Y. Teng. First-principles studies of the adsorption of O(2)on Al (001)[J]. Chinese Science Bulletin,2004,49(16):1768-1771. |
| APA | F. Y. Zhang,S. G. Zhu,&Y. Y. Teng.(2004).First-principles studies of the adsorption of O(2)on Al (001).Chinese Science Bulletin,49(16),1768-1771. |
| MLA | F. Y. Zhang,et al."First-principles studies of the adsorption of O(2)on Al (001)".Chinese Science Bulletin 49.16(2004):1768-1771. |
入库方式： OAI收割
来源：金属研究所
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