Atomic and electronic structures of the Rb-C(100) chemisorption system

IMR OpenIR

	Atomic and electronic structures of the Rb-C(100) chemisorption system
	J. L. Nie; H. Y. Xiao; X. T. Zu; F. Gao
	2006
发表期刊	Physica B-Condensed Matter
ISSN	0921-4526
卷号	383 期号:2 页码:219-225
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.
部门归属	univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china. pacific nw natl lab, richland, wa 99352 usa.;zu, xt (reprint author), univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china;xiaotaozu@yahoo.com orxtzu@uestc.edu.cn
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
URL	查看原文
WOS记录号	WOS:000240088000009
引用统计	被引频次：5[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/34408
专题	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.