| Ca, Pd, Sn and La effects on the electronic structure of MgH2 | |
| Chen, D; Chen, L; Wang, YM; Liu, S | |
| Corresponding Author | Chen, D() |
| 2004-05-01 | |
| Source Publication | RARE METAL MATERIALS AND ENGINEERING
 |
| ISSN | 1002-185X |
| Volume | 33Issue:5Pages:485-489 |
| Abstract | 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. |
| Keyword | Mg(M)H-2(M=Ca,Pd,Sn,La) discrete variational method(DVM) electronic structure bonding characterization |
| Indexed By | SCI |
| Language | 英语 |
| WOS Research Area | Materials Science ; Metallurgy & Metallurgical Engineering |
| WOS Subject | Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering |
| WOS ID | WOS:000221772200009 |
| Publisher | NORTHWEST INST NONFERROUS METAL RESEARCH |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/118590 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Chen, D |
| Affiliation | 1.NE Univ Technol, Coll Sci, Shenyang 110006, Peoples R China 2.Chinese Acad Sci, Met Res Inst, Shenyang 110016, Peoples R China |
| Recommended Citation 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. |
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