Atomic and electronic structures of the Rb-C(100) chemisorption system
文献类型：期刊论文
| 作者 | J. L. Nie ; H. Y. Xiao ; X. T. Zu ; F. Gao |
| 刊名 | Physica B-Condensed Matter
 |
| 出版日期 | 2006 |
| 卷号 | 383期号:2页码:219-225 |
| 关键词 | first-principles calculations diamond rubidium work function diamond c(100) surfaces ab-initio si(001)2x1-k surface adsorbed states x-1) surface double-layer adsorption potassium metals pseudopotentials |
| ISSN号 | 0921-4526 |
| 中文摘要 | First-principles calculations based on DFT-GGA method have been performed on Rb adsorption on C(100)(2 x 1) surface. The optimized geometries, adsorption energies have been obtained and the preferred binding sites have been determined for the coverage (Theta) of one monolayer and half a monolayer. The calculated results have shown that Rb adsorbate preferred to occupy valley-bridge sites at the coverage of 0.5 ML. At higher coverage of 1 ML, two Rb adsorbates were found to reside in pedestal site and valley-bridge site, respectively. It was also found that when Rb was adsorbed on C(100)(2 x 1) surface the work function decreases linearly with increasing coverage and reaches a minimum at Theta = 0.5 ML, at higher coverage, the work function is increased again, which may be caused by depolarization effect of the adsorbate: The adsorption behavior was found to be similar to that of Rb on Si(001) and Ge(001) surface. (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/321006/34408]  |
| 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. Atomic and electronic structures of the Rb-C(100) chemisorption system[J]. Physica B-Condensed Matter,2006,383(2):219-225. |
| APA | J. L. Nie,H. Y. Xiao,X. T. Zu,&F. Gao.(2006).Atomic and electronic structures of the Rb-C(100) chemisorption system.Physica B-Condensed Matter,383(2),219-225. |
| MLA | J. L. Nie,et al."Atomic and electronic structures of the Rb-C(100) chemisorption system".Physica B-Condensed Matter 383.2(2006):219-225. |
入库方式： OAI收割
来源：金属研究所
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