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Ca, Pd, Sn and La effects on the electronic structure of MgH2
Chen, D; Chen, L; Wang, YM; Liu, S
Corresponding AuthorChen, D()
2004-05-01
Source PublicationRARE METAL MATERIALS AND ENGINEERING
ISSN1002-185X
Volume33Issue:5Pages:485-489
AbstractThe 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.
KeywordMg(M)H-2(M=Ca,Pd,Sn,La) discrete variational method(DVM) electronic structure bonding characterization
Indexed BySCI
Language英语
WOS Research AreaMaterials Science ; Metallurgy & Metallurgical Engineering
WOS SubjectMaterials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS IDWOS:000221772200009
PublisherNORTHWEST INST NONFERROUS METAL RESEARCH
Citation statistics
Cited Times:4[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/118592
Collection中国科学院金属研究所
Corresponding AuthorChen, D
Affiliation1.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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