First principles calculations on Na and K-adsorbed diamond(100) surface
文献类型：期刊论文
| 作者 | J. L. Nie ; H. Y. Xiao ; X. T. Zu ; F. Gao |
| 刊名 | Chemical Physics
 |
| 出版日期 | 2006 |
| 卷号 | 326期号:2-3页码:308-314 |
| 关键词 | density functional theory calculations diamond sodium potassium work function electronic-structure si(001)2x1-k surface dimer reconstruction atomic-structure c(100) surfaces x-1) surface double-layer ab-initio adsorption potassium |
| ISSN号 | 0301-0104 |
| 中文摘要 | Self-consistent, periodic, density functional theory calculations, using PW91 functional, have been performed to investigate Na and K adsorption on the C(100)(2 x 1) surface. Our calculations showed that Na and K adatoms preferred to occupy valley-bridge sites at the coverage (circle dot) of 0.5 ML. For the coverage of 1 ML, the combination of pedestal site and valley-bridge site turned out to be energetically favored. These findings are found to be consistent with those obtained for alkali-metal adsorption on silicon and germanium surfaces. Two desorption peaks named alpha and beta for K adsorption have been observed and assigned to pedestal or bridge site and valley-bridge sites experimentally, while our results showed that the alpha and beta states should be ascribed to pedestal site and valley-bridge sites and the combination of bridge and valley-bridge site is not the local minima. Work function analysis showed that when Na and K are adsorbed on diamond surface, the work function will decrease linearly with increasing coverage, up to a minimum, and finally increase again because of the depolarization of the adsorbate, agreeing well with experiments. (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/321006/34409]  |
| 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 | J. L. Nie,H. Y. Xiao,X. T. Zu,et al. First principles calculations on Na and K-adsorbed diamond(100) surface[J]. Chemical Physics,2006,326(2-3):308-314. |
| APA | J. L. Nie,H. Y. Xiao,X. T. Zu,&F. Gao.(2006).First principles calculations on Na and K-adsorbed diamond(100) surface.Chemical Physics,326(2-3),308-314. |
| MLA | J. L. Nie,et al."First principles calculations on Na and K-adsorbed diamond(100) surface".Chemical Physics 326.2-3(2006):308-314. |
入库方式： OAI收割
来源：金属研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。