Ca, Pd, Sn and La effects on the electronic structure of MgH2

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	Ca, Pd, Sn and La effects on the electronic structure of MgH2
	Chen, D ; Chen, L ; Wang, YM ; Liu, S
通讯作者	Chen, D()
	2004-05-01
发表期刊	RARE METAL MATERIALS AND ENGINEERING
ISSN	1002-185X
卷号	33 期号:5 页码:485-489
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.
关键词	Mg(M)H-2(M=Ca,Pd,Sn,La) discrete variational method(DVM) electronic structure bonding characterization
收录类别	SCI
语种	英语
WOS研究方向	Materials Science ; Metallurgy & Metallurgical Engineering
WOS类目	Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS记录号	WOS:000221772200009
出版者	NORTHWEST INST NONFERROUS METAL RESEARCH
引用统计	被引频次：5[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/118592
专题	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.