First-principles study of lithium adsorption on Si(100)2 x 1 and Ge(100)2 x 1 surface at 1.0 monolayer coverage
文献类型：期刊论文
| 作者 | Z. G. Wang ; X. T. Zu ; J. L. Nie ; H. Y. Xiao |
| 刊名 | Chemical Physics
 |
| 出版日期 | 2006 |
| 卷号 | 325期号:2页码:525-530 |
| 关键词 | first-principles calculation lithium adsorption atomic structure angle-resolved photoemission energy electron-diffraction core-level spectroscopy si(001)2x1-k surface photoelectron-spectroscopy alkali-metals ab-initio li resolution atoms |
| ISSN号 | 0301-0104 |
| 中文摘要 | First-principles calculations based on density functional theory have been carried out to determine the atomic structure and electronic properties of the Si(100)2 x 1-Li and Ge(100)2 x 1-Li adsorption systems at 1.0 monolayer (ML) coverage. For the Si(l 00)2 x 1-Li chemisorption system, the lowest energetic configuration is that one Li atom resides at the T3' (which is displaced along the positive y-axis from the valley bridge (T3) site by 0.90 angstrom) and the other resides at pedestal (HH) site. For the Ge(l 00)2 x 1-Li chemisorption system, the most stable configuration is found to be that one Li atom resides at HH site and the other one will penetrate deeply into the substrate surface. Chemisorption of the lithium atoms is found to result in a minimum energy configuration characterized by symmetric dimers in agreement with the results of high-resolution core-level photoelectron spectroscopy. The adsorption systems show semiconducting surface characterization. (c) 2006 Elsevier B.V. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2012-04-14 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/34545]  |
| 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 | Z. G. Wang,X. T. Zu,J. L. Nie,et al. First-principles study of lithium adsorption on Si(100)2 x 1 and Ge(100)2 x 1 surface at 1.0 monolayer coverage[J]. Chemical Physics,2006,325(2):525-530. |
| APA | Z. G. Wang,X. T. Zu,J. L. Nie,&H. Y. Xiao.(2006).First-principles study of lithium adsorption on Si(100)2 x 1 and Ge(100)2 x 1 surface at 1.0 monolayer coverage.Chemical Physics,325(2),525-530. |
| MLA | Z. G. Wang,et al."First-principles study of lithium adsorption on Si(100)2 x 1 and Ge(100)2 x 1 surface at 1.0 monolayer coverage".Chemical Physics 325.2(2006):525-530. |
入库方式： OAI收割
来源：金属研究所
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