First-principles study of lithium adsorption on Si(100)2 x 1 and Ge(100)2 x 1 surface at 1.0 monolayer coverage

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	First-principles study of lithium adsorption on Si(100)2 x 1 and Ge(100)2 x 1 surface at 1.0 monolayer coverage
	Z. G. Wang; X. T. Zu; J. L. Nie; H. Y. Xiao
	2006
发表期刊	Chemical Physics
ISSN	0301-0104
卷号	325 期号:2 页码:525-530
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.
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.;zu, xt (reprint author), univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china;xiaotaozu@yahoo.com
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
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WOS记录号	WOS:000238726900037
引用统计	被引频次：7[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/321006/34545
专题	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.