First principles calculations on Na and K-adsorbed diamond(100) surface

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	First principles calculations on Na and K-adsorbed diamond(100) surface
	J. L. Nie; H. Y. Xiao; X. T. Zu; F. Gao
	2006
发表期刊	Chemical Physics
ISSN	0301-0104
卷号	326 期号:2-3 页码:308-314
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.
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
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
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WOS记录号	WOS:000239380700005
引用统计	被引频次：19[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/321006/34409
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. 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.