Electronic structures and bond character for LaNi5

被引：0

作者：

Guo, J ^{[1
]}

Wei, WL ^{[1
]}

Ma, SY ^{[1
]}

Gao, YJ ^{[1
]}

Fang, ZJ ^{[1
]}

机构：

[1] Guangxi Univ, Dept Phys, Nanning 530004, Peoples R China

来源：

ACTA METALLURGICA SINICA | 2003年 / 39卷 / 01期

关键词：

electronic structure; bond character; LaNi5; hydride;

D O I：

暂无

中图分类号：

TF [冶金工业];

学科分类号：

0806 ;

摘要：

The electronic structures of LaNi5, which were applied to analyze the bonding styles between hydrogen and alloying elements in LaNi5 alloy and roles of hydride forming and non-forming elements, were investigated by the SCC-DV-X-alpha (self-consistent-charge discrete variational X-alpha) method. It was found that the covalent bond is formed by Ni4p orbit hybriding with H1s orbit, and the delocalized bond which is weaken when hydride is formed, is formed. among Ni atoms and La atoms. The a axis of LaNi5 unit cell can been changed easier than c axis when hydrogen atom was absorbed.

引用

页码：10 / 12

页数：3

共 6 条

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