Density function study of H(2) adsorption on LiB (010) surface
文献类型：期刊论文
| 作者 | W. Haiping ; W. Xuemin ; G. Fangfang ; Z. Mingjie ; W. Weidong ; L. Tiecheng |
| 刊名 | Physica B-Condensed Matter
 |
| 出版日期 | 2010 |
| 卷号 | 405期号:7页码:1792-1795 |
| 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 |
| ISSN号 | 0921-4526 |
| 中文摘要 | 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. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/31133]  |
| 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 | 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. |
入库方式： OAI收割
来源：金属研究所
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