Density function study of H(2) adsorption on LiB (010) surface

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	Density function study of H(2) adsorption on LiB (010) surface
	W. Haiping; W. Xuemin; G. Fangfang; Z. Mingjie; W. Weidong; L. Tiecheng
	2010
发表期刊	Physica B-Condensed Matter
ISSN	0921-4526
卷号	405 期号:7 页码:1792-1795
摘要	First principles periodic slab calculations based on density functional theory (DFT) have been used to investigate the adsorption of H(2) molecules on LiB (010) surface. Preferred adsorption sites, adsorption energy and electronic structure of the H(2)/LiB(010) systems were calculated separately. It was found that H(2) adsorbed on the Li-B bridge site was more favorable than the other three sites (Li-top, B-top and hollow vertical). The calculated adsorption energy on the Li-B bridge site was 4.076 eV, belonging to a strong chemical adsorption. The nature of H(2) adsorbing on the LiB surface was mainly due to the interactions among H Is, B 2s and B 2p states. On the Li-B bridge site, covalent bonds formed between B and H atoms, while Li and H atoms formed ionic bonds. (C) 2010 Elsevier B.V. All rights reserved.
部门归属	[haiping, wang; xuemin, wang; fangfang, ge; mingjie, zhou; weidong, wu] caep, res ctr laser fus, mianyang 621900, peoples r china. [haiping, wang; tiecheng, lu] sichuan univ, dept phys, chengdu 610064, peoples r china. [haiping, wang; tiecheng, lu] sichuan univ, minist educ, key lab radiat phys & technol, chengdu 610064, peoples r china. [tiecheng, lu] chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;weidong, w (reprint author), caep, res ctr laser fus, pob 919-987, mianyang 621900, peoples r china;wuweidongding@163.com
关键词	Density Functional Theory Lib (010) Adsorption Energy Electronic Structure 1st-principles Calculation Optical-properties Crystal-structure Atomic-hydrogen Ab-initio Dft Deuterium Tio2
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文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/31133
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	W. Haiping,W. Xuemin,G. Fangfang,et al. Density function study of H(2) adsorption on LiB (010) surface[J]. Physica B-Condensed Matter,2010,405(7):1792-1795.
APA	W. Haiping,W. Xuemin,G. Fangfang,Z. Mingjie,W. Weidong,&L. Tiecheng.(2010).Density function study of H(2) adsorption on LiB (010) surface.Physica B-Condensed Matter,405(7),1792-1795.
MLA	W. Haiping,et al."Density function study of H(2) adsorption on LiB (010) surface".Physica B-Condensed Matter 405.7(2010):1792-1795.