Ca, Pd, Sn and La effects on the electronic structure of MgH2
文献类型：期刊论文
| 作者 | Chen, D; Chen, L; Wang, YM; Liu, S |
| 刊名 | RARE METAL MATERIALS AND ENGINEERING
 |
| 出版日期 | 2004-05-01 |
| 卷号 | 33期号:5页码:485-489 |
| 关键词 | Mg(M)H-2(M=Ca,Pd,Sn,La) discrete variational method(DVM) electronic structure bonding characterization |
| ISSN号 | 1002-185X |
| 通讯作者 | Chen, D() |
| 英文摘要 | The effect of Ca, Pd, Sn and La atoms substitution for the central Mg atom of magnesium hydride Mg(M)H-2 atom cluster on electronic structure and bonding characterization have been studied by using the discrete variational method (DVM) based on the first principles. The crystal orbital overlap population (COOP), the bond order (BO) and the bonding charge densities were analyzed by calculation. It showed that the substitution atoms Ca, Pd, Sn and La had an obvious effect on the chemical bond Mg-H which corresponds to the stable of Mg(M)H-2 structure. The charge densities around their nearest neighbor Mg are redistributed and obviously anisotropic. When M is Ca, Pd or La, BO between the nearest neighbor Mg and H is almost same and increased slightly; when M is Sn, it is greatly decreased. The increased order is Sn < La < Pd < Ca. And the interactions between the other Mg atoms and hydrogen are also affected to some degree. |
| WOS研究方向 | Materials Science ; Metallurgy & Metallurgical Engineering |
| 语种 | 英语 |
| WOS记录号 | WOS:000221772200009 |
| 出版者 | NORTHWEST INST NONFERROUS METAL RESEARCH |
| 源URL | [http://ir.imr.ac.cn/handle/321006/118591]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Chen, D |
| 作者单位 | 1.NE Univ Technol, Coll Sci, Shenyang 110006, Peoples R China 2.Chinese Acad Sci, Met Res Inst, Shenyang 110016, Peoples R China |
| 推荐引用方式 GB/T 7714 | Chen, D,Chen, L,Wang, YM,et al. Ca, Pd, Sn and La effects on the electronic structure of MgH2[J]. RARE METAL MATERIALS AND ENGINEERING,2004,33(5):485-489. |
| APA | Chen, D,Chen, L,Wang, YM,&Liu, S.(2004).Ca, Pd, Sn and La effects on the electronic structure of MgH2.RARE METAL MATERIALS AND ENGINEERING,33(5),485-489. |
| MLA | Chen, D,et al."Ca, Pd, Sn and La effects on the electronic structure of MgH2".RARE METAL MATERIALS AND ENGINEERING 33.5(2004):485-489. |
入库方式： OAI收割
来源：金属研究所
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