高等学校化学学报

高等学校化学学报 ›› 1994, Vol. 15 ›› Issue (3): 406.

• 论文 • 上一篇    下一篇

LaNi5和LaNi5D6中异向晶面的电子结构及有关性质研究

张笑一, 罗会烈   

  1. 贵州师范大学化学系, 贵阳, 550001
  • 收稿日期:1993-04-14 修回日期:1993-11-23 出版日期:1994-03-24 发布日期:1994-03-24
  • 通讯作者: 张笑一,女,44岁,副教授.
  • 作者简介:张笑一,女,44岁,副教授.
  • 基金资助:

    贵州省教育委员会自然科学基金

Electronic Structure and Properties of Anisotropic Lattice Planes in LaNi5 and LaNi5D6

ZHANG Xiao-Yi, LUO Hui-Lie   

  1. Department of Chemistry, Guizhou Normal University, Guiyang, 550001
  • Received:1993-04-14 Revised:1993-11-23 Online:1994-03-24 Published:1994-03-24

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摘要： 将晶体的三维结构分解成二维结构以研究LaNi5及LaNi5D6中异向晶面的电子结构。对SCC-DV-Xa计算结果所获信息的比较分析,主要集中于异向晶面电子结构及能量变化的差异上。研究发现,在某些晶面如(110)和(110)方向,La5d电子的活动性值得注意。同时,LaNi5氘化过程中某些物理性质的各向异性与异向晶面中电子结构表现出的差异,存在一定程度的相关性。

关键词: 二元金属氘化物, 异向晶面, 电子结构

Abstract: Three-dimensional structure of crystal model is resolved into two-dimensional structure to investigate the electronic structure and properties of anisotropic lattice planes in LaNi5 and LaNi5D6.The information concerning the differences of the electronic structure and the energy change in anisotropic lattice planes are obtained from a comparison and analysis of the calculation results by using the SCC-DV-Xa(Self-Consistent-Charge-Discrete-Variation-Xa) method.The activity of La5d electrons in some lattice plane direction such as the(110)and(110)is noteworthy.It is remarkable that there are certain relationship between some anisotropic physical properties and some anisotropic electronic structure of LaNi5 and its deuterides.

Key words: Binary metal-deuterate, Anisotropic lattice plane, Electronic structure

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