Density function study of H-2 adsorption on LiB (010) surface
文献类型：期刊论文
| 作者 | Haiping, Wang1,2,3; Xuemin, Wang1; Fangfang, Ge1; Mingjie, Zhou1; Weidong, Wu1; Tiecheng, Lu2,3,4 |
| 刊名 | PHYSICA B-CONDENSED MATTER
 |
| 出版日期 | 2010-04-01 |
| 卷号 | 405期号:7页码:1792-1795 |
| 关键词 | Density functional theory LiB (010) Adsorption energy Electronic structure |
| ISSN号 | 0921-4526 |
| DOI | 10.1016/j.physb.2010.01.041 |
| 通讯作者 | Weidong, Wu(wuweidongding@163.com) |
| 英文摘要 | 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. |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000275700200024 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://ir.imr.ac.cn/handle/321006/101876]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Weidong, Wu |
| 作者单位 | 1.CAEP, Res Ctr Laser Fus, Mianyang 621900, Peoples R China 2.Sichuan Univ, Dept Phys, Chengdu 610064, Peoples R China 3.Sichuan Univ, Minist Educ, Key Lab Radiat Phys & Technol, Chengdu 610064, Peoples R China 4.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China |
| 推荐引用方式 GB/T 7714 | Haiping, Wang,Xuemin, Wang,Fangfang, Ge,et al. Density function study of H-2 adsorption on LiB (010) surface[J]. PHYSICA B-CONDENSED MATTER,2010,405(7):1792-1795. |
| APA | Haiping, Wang,Xuemin, Wang,Fangfang, Ge,Mingjie, Zhou,Weidong, Wu,&Tiecheng, Lu.(2010).Density function study of H-2 adsorption on LiB (010) surface.PHYSICA B-CONDENSED MATTER,405(7),1792-1795. |
| MLA | Haiping, Wang,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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